GENERAL INFO

Title: 000181665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -535.815666570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6805 -2.3983 0.0067 6.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0284 -60.8881 -65.7516 14.3314 -0.0282 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -535.815655528 Eh
Zero-point correction 0.164425 Eh
Thermal correction to Energy 0.175516 Eh
Thermal correction to Enthalpy 0.176460 Eh
Thermal correction to Gibbs Free Energy 0.127596 Eh
Sum of electronic and zero-point Energies -535.651230 Eh
Sum of electronic and thermal Energies -535.640140 Eh
Sum of electronic and thermal Enthalpies -535.639196 Eh
Sum of electronic and thermal Free Energies -535.688059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7422 2.2467 -0.0017 6.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0959 -59.9880 -65.7514 14.0567 0.0040 0.0096

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