GENERAL INFO

Title: 000084310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54942
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: -475.517880801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9915 -0.6817 -0.0029 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1503 -55.9413 -61.7196 -0.1021 0.0064 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -475.517881002 Eh
Zero-point correction 0.128553 Eh
Thermal correction to Energy 0.136334 Eh
Thermal correction to Enthalpy 0.137279 Eh
Thermal correction to Gibbs Free Energy 0.096383 Eh
Sum of electronic and zero-point Energies -475.389328 Eh
Sum of electronic and thermal Energies -475.381547 Eh
Sum of electronic and thermal Enthalpies -475.380602 Eh
Sum of electronic and thermal Free Energies -475.421498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9922 -0.6798 0.0029 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1347 -55.9724 -61.7196 0.1604 0.0069 -0.0025

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