GENERAL INFO

Title: 000070161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47323
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: -688.081043162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3256 0.5874 1.4554 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3346 -73.7166 -90.3825 -3.7670 -3.4477 -1.7014

JOB |

Energies

Energy Value Units
SCF Done: -688.081053377 Eh
Zero-point correction 0.189418 Eh
Thermal correction to Energy 0.202231 Eh
Thermal correction to Enthalpy 0.203175 Eh
Thermal correction to Gibbs Free Energy 0.149621 Eh
Sum of electronic and zero-point Energies -687.891635 Eh
Sum of electronic and thermal Energies -687.878822 Eh
Sum of electronic and thermal Enthalpies -687.877878 Eh
Sum of electronic and thermal Free Energies -687.931433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2747 0.5250 1.5562 2.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6592 -73.5252 -90.9274 -3.4447 -3.0876 -1.6123

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