GENERAL INFO

Title: 000004133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1492
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: -534.652028116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4448 1.1947 0.0741 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9775 -59.3333 -66.3816 10.5306 0.1054 -0.0863

JOB |

Energies

Energy Value Units
SCF Done: -534.652050007 Eh
Zero-point correction 0.142986 Eh
Thermal correction to Energy 0.153346 Eh
Thermal correction to Enthalpy 0.154290 Eh
Thermal correction to Gibbs Free Energy 0.105900 Eh
Sum of electronic and zero-point Energies -534.509064 Eh
Sum of electronic and thermal Energies -534.498704 Eh
Sum of electronic and thermal Enthalpies -534.497760 Eh
Sum of electronic and thermal Free Energies -534.546150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3760 -1.3285 -0.0014 2.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3572 -60.3631 -66.3730 9.6194 -0.0061 0.0175

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