GENERAL INFO

Title: 000000282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.213532971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3900 -1.3153 0.5975 1.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9796 -81.1772 -74.7712 -10.3327 -8.7068 -3.1269

JOB |

Energies

Energy Value Units
SCF Done: -650.213557889 Eh
Zero-point correction 0.196799 Eh
Thermal correction to Energy 0.210072 Eh
Thermal correction to Enthalpy 0.211016 Eh
Thermal correction to Gibbs Free Energy 0.156171 Eh
Sum of electronic and zero-point Energies -650.016758 Eh
Sum of electronic and thermal Energies -650.003486 Eh
Sum of electronic and thermal Enthalpies -650.002542 Eh
Sum of electronic and thermal Free Energies -650.057387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 1.1314 0.8044 1.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3862 -78.4664 -74.0465 -12.6095 7.0057 1.0222

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