GENERAL INFO

Title: 000070286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -496.589890319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7077 0.5468 -1.1467 1.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0556 -59.4959 -60.0750 3.5374 -1.0612 4.0740

JOB |

Energies

Energy Value Units
SCF Done: -496.589888688 Eh
Zero-point correction 0.137648 Eh
Thermal correction to Energy 0.147178 Eh
Thermal correction to Enthalpy 0.148122 Eh
Thermal correction to Gibbs Free Energy 0.100561 Eh
Sum of electronic and zero-point Energies -496.452241 Eh
Sum of electronic and thermal Energies -496.442711 Eh
Sum of electronic and thermal Enthalpies -496.441767 Eh
Sum of electronic and thermal Free Energies -496.489328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 -0.5298 1.1561 1.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8937 -59.3936 -60.2007 -3.4756 0.9535 4.0958

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