GENERAL INFO

Title: 000008422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8723
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: -688.078037235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 2.7967 -0.0178 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3721 -83.3423 -90.8515 -9.0221 0.1265 -0.2195

JOB |

Energies

Energy Value Units
SCF Done: -688.078036730 Eh
Zero-point correction 0.189727 Eh
Thermal correction to Energy 0.202273 Eh
Thermal correction to Enthalpy 0.203217 Eh
Thermal correction to Gibbs Free Energy 0.149210 Eh
Sum of electronic and zero-point Energies -687.888309 Eh
Sum of electronic and thermal Energies -687.875764 Eh
Sum of electronic and thermal Enthalpies -687.874820 Eh
Sum of electronic and thermal Free Energies -687.928827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3912 2.7953 0.0050 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4505 -83.4112 -90.8542 -8.4554 -0.0109 -0.0089

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