GENERAL INFO

Title: 000039129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26478
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: -573.907463209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7319 0.7512 -0.7834 1.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0976 -75.1836 -67.8203 5.5172 4.6153 -1.8855

JOB |

Energies

Energy Value Units
SCF Done: -573.907451731 Eh
Zero-point correction 0.171026 Eh
Thermal correction to Energy 0.182808 Eh
Thermal correction to Enthalpy 0.183752 Eh
Thermal correction to Gibbs Free Energy 0.131286 Eh
Sum of electronic and zero-point Energies -573.736426 Eh
Sum of electronic and thermal Energies -573.724644 Eh
Sum of electronic and thermal Enthalpies -573.723699 Eh
Sum of electronic and thermal Free Energies -573.776166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8082 -0.4861 -0.9079 1.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1981 -74.0843 -67.3766 8.5158 -3.1619 0.0989

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