GENERAL INFO

Title: 000151463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3
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: -535.825543437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7347 -0.9059 0.0006 1.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8980 -60.9149 -68.2528 -16.1670 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -535.825532798 Eh
Zero-point correction 0.163822 Eh
Thermal correction to Energy 0.175318 Eh
Thermal correction to Enthalpy 0.176263 Eh
Thermal correction to Gibbs Free Energy 0.127408 Eh
Sum of electronic and zero-point Energies -535.661711 Eh
Sum of electronic and thermal Energies -535.650214 Eh
Sum of electronic and thermal Enthalpies -535.649270 Eh
Sum of electronic and thermal Free Energies -535.698125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7777 0.8693 -0.0006 1.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3991 -62.4683 -68.2526 15.6731 -0.0001 -0.0002

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