GENERAL INFO

Title: 000079738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51106
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: -575.053248075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3142 0.4680 -1.0813 2.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1156 -63.3550 -72.1048 -9.1840 -0.5135 -1.0164

JOB |

Energies

Energy Value Units
SCF Done: -575.053248000 Eh
Zero-point correction 0.193060 Eh
Thermal correction to Energy 0.205536 Eh
Thermal correction to Enthalpy 0.206480 Eh
Thermal correction to Gibbs Free Energy 0.154547 Eh
Sum of electronic and zero-point Energies -574.860188 Eh
Sum of electronic and thermal Energies -574.847712 Eh
Sum of electronic and thermal Enthalpies -574.846768 Eh
Sum of electronic and thermal Free Energies -574.898701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3028 0.3329 1.1532 2.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5757 -62.1078 -72.0841 8.1982 -0.5415 0.6693

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