GENERAL INFO

Title: 000006738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3397
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: -534.692863245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0433 1.9234 -0.0835 1.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0220 -65.5876 -66.3974 0.9848 0.2933 0.0662

JOB |

Energies

Energy Value Units
SCF Done: -534.692844377 Eh
Zero-point correction 0.143786 Eh
Thermal correction to Energy 0.153525 Eh
Thermal correction to Enthalpy 0.154469 Eh
Thermal correction to Gibbs Free Energy 0.108830 Eh
Sum of electronic and zero-point Energies -534.549058 Eh
Sum of electronic and thermal Energies -534.539319 Eh
Sum of electronic and thermal Enthalpies -534.538375 Eh
Sum of electronic and thermal Free Energies -534.584015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0624 1.9246 0.0113 1.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9550 -65.4595 -66.3976 0.1292 0.0178 -0.0025

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