GENERAL INFO

Title: 000089803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57801
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: -613.159389877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1175 -0.0006 0.1841 0.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6417 -68.8592 -85.4496 -0.0010 1.8498 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -613.159390127 Eh
Zero-point correction 0.197735 Eh
Thermal correction to Energy 0.209554 Eh
Thermal correction to Enthalpy 0.210498 Eh
Thermal correction to Gibbs Free Energy 0.158514 Eh
Sum of electronic and zero-point Energies -612.961655 Eh
Sum of electronic and thermal Energies -612.949837 Eh
Sum of electronic and thermal Enthalpies -612.948892 Eh
Sum of electronic and thermal Free Energies -613.000876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 0.0006 0.1837 0.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6186 -68.8592 -85.4682 -0.0005 -1.9220 0.0141

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