GENERAL INFO

Title: 000005788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2504
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: -534.692993108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2638 2.4572 0.2390 2.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9445 -65.8973 -66.4041 4.5458 0.0844 -0.1779

JOB |

Energies

Energy Value Units
SCF Done: -534.692999129 Eh
Zero-point correction 0.143557 Eh
Thermal correction to Energy 0.153424 Eh
Thermal correction to Enthalpy 0.154369 Eh
Thermal correction to Gibbs Free Energy 0.108010 Eh
Sum of electronic and zero-point Energies -534.549442 Eh
Sum of electronic and thermal Energies -534.539575 Eh
Sum of electronic and thermal Enthalpies -534.538631 Eh
Sum of electronic and thermal Free Energies -534.584989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2488 -2.4764 0.0007 2.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8103 -65.9422 -66.3764 -4.3643 -0.0067 -0.0001

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