GENERAL INFO

Title: 000158693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96916
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: -575.094440258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -3.2620 1.3034 3.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9706 -69.4805 -72.6883 7.2534 2.3109 2.3688

JOB |

Energies

Energy Value Units
SCF Done: -575.094467761 Eh
Zero-point correction 0.192482 Eh
Thermal correction to Energy 0.204937 Eh
Thermal correction to Enthalpy 0.205881 Eh
Thermal correction to Gibbs Free Energy 0.153318 Eh
Sum of electronic and zero-point Energies -574.901986 Eh
Sum of electronic and thermal Energies -574.889531 Eh
Sum of electronic and thermal Enthalpies -574.888587 Eh
Sum of electronic and thermal Free Energies -574.941150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2027 -3.0041 -1.8412 3.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7545 -69.0656 -73.4137 -7.3425 1.6806 -2.0140

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