GENERAL INFO

Title: 000007253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4583
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: -421.450913776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 -0.2509 0.0003 0.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1121 -39.5865 -56.7949 -8.4263 -0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -421.450913765 Eh
Zero-point correction 0.132573 Eh
Thermal correction to Energy 0.141297 Eh
Thermal correction to Enthalpy 0.142241 Eh
Thermal correction to Gibbs Free Energy 0.099587 Eh
Sum of electronic and zero-point Energies -421.318340 Eh
Sum of electronic and thermal Energies -421.309617 Eh
Sum of electronic and thermal Enthalpies -421.308673 Eh
Sum of electronic and thermal Free Energies -421.351327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5262 0.2507 0.0003 0.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1482 -39.5976 -56.7949 -8.4455 0.0010 -0.0002

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