GENERAL INFO

Title: 000012662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10692
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: -421.455634323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5738 5.2297 0.0014 5.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2434 -57.6299 -53.7891 6.9340 0.0009 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -421.455605392 Eh
Zero-point correction 0.132270 Eh
Thermal correction to Energy 0.141118 Eh
Thermal correction to Enthalpy 0.142062 Eh
Thermal correction to Gibbs Free Energy 0.098680 Eh
Sum of electronic and zero-point Energies -421.323336 Eh
Sum of electronic and thermal Energies -421.314487 Eh
Sum of electronic and thermal Enthalpies -421.313543 Eh
Sum of electronic and thermal Free Energies -421.356926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0362 -5.4614 0.0014 5.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9565 -59.6243 -53.7885 5.8814 -0.0010 0.0032

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