GENERAL INFO

Title: 000069301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42388
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: -575.057611928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0005 0.0001 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1877 -60.2185 -74.4062 -0.0037 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -575.057629925 Eh
Zero-point correction 0.192972 Eh
Thermal correction to Energy 0.205389 Eh
Thermal correction to Enthalpy 0.206333 Eh
Thermal correction to Gibbs Free Energy 0.154730 Eh
Sum of electronic and zero-point Energies -574.864658 Eh
Sum of electronic and thermal Energies -574.852241 Eh
Sum of electronic and thermal Enthalpies -574.851296 Eh
Sum of electronic and thermal Free Energies -574.902900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0003 0.0001 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1893 -60.2161 -74.4065 -0.0065 -0.0009 -0.0006

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