GENERAL INFO

Title: 000068455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 2
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: -612.953712597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8075 -1.3938 0.5831 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8804 -71.1566 -84.8368 5.0182 -1.1665 -2.1112

JOB |

Energies

Energy Value Units
SCF Done: -612.953723062 Eh
Zero-point correction 0.185294 Eh
Thermal correction to Energy 0.196234 Eh
Thermal correction to Enthalpy 0.197179 Eh
Thermal correction to Gibbs Free Energy 0.148439 Eh
Sum of electronic and zero-point Energies -612.768429 Eh
Sum of electronic and thermal Energies -612.757489 Eh
Sum of electronic and thermal Enthalpies -612.756544 Eh
Sum of electronic and thermal Free Energies -612.805284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8878 1.2594 0.2828 4.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8913 -70.2301 -85.1890 3.7799 0.6263 -0.8965

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