GENERAL INFO

Title: 000237391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3
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: -537.053294196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2357 -3.4543 0.2903 4.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1334 -70.4311 -67.7567 -4.3568 1.2355 5.4699

JOB |

Energies

Energy Value Units
SCF Done: -537.053321607 Eh
Zero-point correction 0.189541 Eh
Thermal correction to Energy 0.199759 Eh
Thermal correction to Enthalpy 0.200703 Eh
Thermal correction to Gibbs Free Energy 0.154821 Eh
Sum of electronic and zero-point Energies -536.863780 Eh
Sum of electronic and thermal Energies -536.853563 Eh
Sum of electronic and thermal Enthalpies -536.852618 Eh
Sum of electronic and thermal Free Energies -536.898500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0137 -3.5985 0.0942 4.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7391 -71.8186 -67.1446 -4.0129 0.6125 5.2555

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