GENERAL INFO

Title: benomyl_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251746
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: -989.399116047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6293 0.3596 1.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7218 -126.7851 0.7574 -4.1802 -0.1845

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Energies

Energy Value Units
SCF Done: -989.399116047 Eh
Zero-point correction 0.318229 Eh
Thermal correction to Energy 0.338172 Eh
Thermal correction to Enthalpy 0.339116 Eh
Thermal correction to Gibbs Free Energy 0.267157 Eh
Sum of electronic and zero-point Energies -989.080887 Eh
Sum of electronic and thermal Energies -989.060944 Eh
Sum of electronic and thermal Enthalpies -989.060000 Eh
Sum of electronic and thermal Free Energies -989.131959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6292 0.3596 1.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7218 -126.7851 0.7574 -4.1802 -0.1845

JOB |

Energies

Energy Value Units
SCF Done: -989.399116047 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6293 0.3596 1.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7219 -126.7851 0.7574 -4.1802 -0.1845

JOB |

Energies

Energy Value Units
SCF Done: -989.399116047 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6293 0.3596 1.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7219 -126.7851 0.7574 -4.1802 -0.1845

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469075739 Eh

Energy Value Units
HF -989.4690757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 1.5376 0.3090 1.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1792 -126.0033 -126.2773 0.5737 -4.1125 -0.2577

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