GENERAL INFO

Title: 000081378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.155583486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6930 0.3589 0.0043 0.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2639 -81.3918 -78.9476 -10.7326 -0.5869 -0.5356

JOB |

Energies

Energy Value Units
SCF Done: -613.155559261 Eh
Zero-point correction 0.199944 Eh
Thermal correction to Energy 0.212961 Eh
Thermal correction to Enthalpy 0.213905 Eh
Thermal correction to Gibbs Free Energy 0.158041 Eh
Sum of electronic and zero-point Energies -612.955615 Eh
Sum of electronic and thermal Energies -612.942599 Eh
Sum of electronic and thermal Enthalpies -612.941654 Eh
Sum of electronic and thermal Free Energies -612.997518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6947 -0.3539 0.0323 0.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7442 -81.3190 -78.8843 11.0470 0.2742 -0.1697

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