GENERAL INFO

Title: benomyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251715
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.399116045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.6297 0.3594 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9609 -125.7246 -126.7836 0.7565 -4.1803 -0.1779

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Energies

Energy Value Units
SCF Done: -989.399116045 Eh
Zero-point correction 0.318229 Eh
Thermal correction to Energy 0.338171 Eh
Thermal correction to Enthalpy 0.339115 Eh
Thermal correction to Gibbs Free Energy 0.267162 Eh
Sum of electronic and zero-point Energies -989.080887 Eh
Sum of electronic and thermal Energies -989.060945 Eh
Sum of electronic and thermal Enthalpies -989.060001 Eh
Sum of electronic and thermal Free Energies -989.131954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.6297 0.3594 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9609 -125.7246 -126.7836 0.7565 -4.1803 -0.1779

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Energies

Energy Value Units
SCF Done: -989.399116045 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.6296 0.3594 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9609 -125.7246 -126.7836 0.7565 -4.1803 -0.1780

JOB |

Energies

Energy Value Units
SCF Done: -989.399116045 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.6296 0.3594 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9609 -125.7246 -126.7836 0.7565 -4.1803 -0.1780

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.469075482 Eh

Energy Value Units
HF -989.4690755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1270 1.5380 0.3088 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1781 -126.0059 -126.2759 0.5727 -4.1127 -0.2515

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