GENERAL INFO

Title: 000096009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64644
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: -534.658443503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0903 0.3078 -0.0785 0.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7110 -62.6756 -65.5048 11.9574 -5.1238 -1.7324

JOB |

Energies

Energy Value Units
SCF Done: -534.658439904 Eh
Zero-point correction 0.142250 Eh
Thermal correction to Energy 0.152729 Eh
Thermal correction to Enthalpy 0.153673 Eh
Thermal correction to Gibbs Free Energy 0.105125 Eh
Sum of electronic and zero-point Energies -534.516190 Eh
Sum of electronic and thermal Energies -534.505711 Eh
Sum of electronic and thermal Enthalpies -534.504767 Eh
Sum of electronic and thermal Free Energies -534.553315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 -0.3212 0.0413 0.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6766 -59.8469 -66.3126 13.4480 0.0888 -0.0538

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