GENERAL INFO

Title: benomyl_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251754
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: -989.399116050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.6291 0.3595 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7215 -126.7838 -0.7625 4.1798 -0.1816

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Energies

Energy Value Units
SCF Done: -989.399116050 Eh
Zero-point correction 0.318228 Eh
Thermal correction to Energy 0.338171 Eh
Thermal correction to Enthalpy 0.339115 Eh
Thermal correction to Gibbs Free Energy 0.267160 Eh
Sum of electronic and zero-point Energies -989.080888 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 -989.131956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.6291 0.3595 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9622 -125.7216 -126.7838 -0.7625 4.1798 -0.1816

JOB |

Energies

Energy Value Units
SCF Done: -989.399116050 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.6291 0.3595 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7215 -126.7838 -0.7625 4.1798 -0.1816

JOB |

Energies

Energy Value Units
SCF Done: -989.399116050 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.6291 0.3595 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7215 -126.7838 -0.7625 4.1798 -0.1816

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469075620 Eh

Energy Value Units
HF -989.4690756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 1.5375 0.3089 1.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1792 -126.0030 -126.2760 -0.5788 4.1122 -0.2551

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