GENERAL INFO

Title: 000118495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.059764201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1206 -0.7012 -0.1378 2.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2795 -58.7374 -74.3492 5.6390 -0.6264 0.4811

JOB |

Energies

Energy Value Units
SCF Done: -575.059712460 Eh
Zero-point correction 0.192658 Eh
Thermal correction to Energy 0.205307 Eh
Thermal correction to Enthalpy 0.206251 Eh
Thermal correction to Gibbs Free Energy 0.153792 Eh
Sum of electronic and zero-point Energies -574.867054 Eh
Sum of electronic and thermal Energies -574.854406 Eh
Sum of electronic and thermal Enthalpies -574.853461 Eh
Sum of electronic and thermal Free Energies -574.905921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 1.0333 -0.0032 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3125 -60.6455 -74.4105 -5.5175 0.0105 -0.0053

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