GENERAL INFO

Title: 000095693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.896450990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7041 -5.2775 -1.4233 7.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3334 -70.9948 -72.1771 -4.2053 0.3252 0.3314

JOB |

Energies

Energy Value Units
SCF Done: -573.896460271 Eh
Zero-point correction 0.170427 Eh
Thermal correction to Energy 0.182240 Eh
Thermal correction to Enthalpy 0.183184 Eh
Thermal correction to Gibbs Free Energy 0.132694 Eh
Sum of electronic and zero-point Energies -573.726033 Eh
Sum of electronic and thermal Energies -573.714220 Eh
Sum of electronic and thermal Enthalpies -573.713276 Eh
Sum of electronic and thermal Free Energies -573.763766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7007 -5.4690 0.0105 7.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5338 -70.1224 -72.3750 3.8635 0.1016 0.0103

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