GENERAL INFO

Title: 000030091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -688.079101712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4993 6.2629 -0.3898 9.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7129 -86.8488 -88.0410 -14.9517 1.6944 1.0896

JOB |

Energies

Energy Value Units
SCF Done: -688.079102020 Eh
Zero-point correction 0.186855 Eh
Thermal correction to Energy 0.200520 Eh
Thermal correction to Enthalpy 0.201465 Eh
Thermal correction to Gibbs Free Energy 0.144389 Eh
Sum of electronic and zero-point Energies -687.892247 Eh
Sum of electronic and thermal Energies -687.878582 Eh
Sum of electronic and thermal Enthalpies -687.877637 Eh
Sum of electronic and thermal Free Energies -687.934713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3761 6.3969 0.1986 9.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0175 -87.4476 -87.8708 14.8533 1.2989 0.1277

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