GENERAL INFO

Title: 000072794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -763.002050710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 6.9373 -0.0062 6.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5790 -102.6654 -106.4354 -0.0256 -8.2196 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -763.002072042 Eh
Zero-point correction 0.179532 Eh
Thermal correction to Energy 0.192089 Eh
Thermal correction to Enthalpy 0.193033 Eh
Thermal correction to Gibbs Free Energy 0.140255 Eh
Sum of electronic and zero-point Energies -762.822540 Eh
Sum of electronic and thermal Energies -762.809983 Eh
Sum of electronic and thermal Enthalpies -762.809039 Eh
Sum of electronic and thermal Free Energies -762.861817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -6.9373 -0.0068 6.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1576 -101.6772 -105.8559 -0.0420 9.1944 -0.0213

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