GENERAL INFO

Title: 000097884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62341
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: -613.125406192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 2.1608 -0.0030 2.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1817 -75.0638 -79.0767 0.7442 0.0020 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -613.125404625 Eh
Zero-point correction 0.198144 Eh
Thermal correction to Energy 0.210648 Eh
Thermal correction to Enthalpy 0.211592 Eh
Thermal correction to Gibbs Free Energy 0.157729 Eh
Sum of electronic and zero-point Energies -612.927261 Eh
Sum of electronic and thermal Energies -612.914756 Eh
Sum of electronic and thermal Enthalpies -612.913812 Eh
Sum of electronic and thermal Free Energies -612.967676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -2.1609 -0.0009 2.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1653 -75.1523 -79.0767 0.2351 -0.0020 -0.0014

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