GENERAL INFO

Title: 000087289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -475.536227152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7530 -0.4030 -0.0675 1.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3530 -61.5825 -59.1598 10.8056 5.6796 -0.7098

JOB |

Energies

Energy Value Units
SCF Done: -475.536213365 Eh
Zero-point correction 0.126887 Eh
Thermal correction to Energy 0.136022 Eh
Thermal correction to Enthalpy 0.136966 Eh
Thermal correction to Gibbs Free Energy 0.091309 Eh
Sum of electronic and zero-point Energies -475.409327 Eh
Sum of electronic and thermal Energies -475.400191 Eh
Sum of electronic and thermal Enthalpies -475.399247 Eh
Sum of electronic and thermal Free Energies -475.444904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7822 0.2490 -0.0234 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8387 -59.6644 -59.0912 -13.1231 -0.0070 -0.0729

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