GENERAL INFO

Title: 000070968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.629827397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7217 0.9630 0.8682 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0080 -69.8683 -64.3376 2.6323 3.3456 -2.6065

JOB |

Energies

Energy Value Units
SCF Done: -534.629815119 Eh
Zero-point correction 0.140587 Eh
Thermal correction to Energy 0.151736 Eh
Thermal correction to Enthalpy 0.152680 Eh
Thermal correction to Gibbs Free Energy 0.102423 Eh
Sum of electronic and zero-point Energies -534.489228 Eh
Sum of electronic and thermal Energies -534.478079 Eh
Sum of electronic and thermal Enthalpies -534.477135 Eh
Sum of electronic and thermal Free Energies -534.527392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7434 1.2488 0.0384 3.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1652 -71.0379 -63.5267 -3.6299 0.0825 -0.0152

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