GENERAL INFO

Title: 000080395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50673
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: -534.670448918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8178 -0.9467 0.0080 2.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0574 -59.0361 -66.3071 11.7825 -0.0311 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -534.670439746 Eh
Zero-point correction 0.142556 Eh
Thermal correction to Energy 0.152437 Eh
Thermal correction to Enthalpy 0.153381 Eh
Thermal correction to Gibbs Free Energy 0.107780 Eh
Sum of electronic and zero-point Energies -534.527884 Eh
Sum of electronic and thermal Energies -534.518003 Eh
Sum of electronic and thermal Enthalpies -534.517059 Eh
Sum of electronic and thermal Free Energies -534.562660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 -0.9960 0.0001 2.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8031 -59.3096 -66.3070 11.7617 0.0041 -0.0005

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