GENERAL INFO

Title: 000010436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -421.453307177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 1.5385 0.0663 1.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1310 -48.9604 -56.8485 -5.8457 -0.0995 -0.0592

JOB |

Energies

Energy Value Units
SCF Done: -421.453310379 Eh
Zero-point correction 0.132769 Eh
Thermal correction to Energy 0.141482 Eh
Thermal correction to Enthalpy 0.142426 Eh
Thermal correction to Gibbs Free Energy 0.099288 Eh
Sum of electronic and zero-point Energies -421.320541 Eh
Sum of electronic and thermal Energies -421.311829 Eh
Sum of electronic and thermal Enthalpies -421.310884 Eh
Sum of electronic and thermal Free Energies -421.354023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7650 1.4998 0.0670 1.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5389 -49.6227 -56.8475 -5.5756 -0.1213 -0.0552

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