GENERAL INFO

Title: 000233558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -612.894079517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5690 -0.9106 1.0336 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5276 -74.3234 -83.8804 -7.0424 4.5752 1.5968

JOB |

Energies

Energy Value Units
SCF Done: -612.894067211 Eh
Zero-point correction 0.185371 Eh
Thermal correction to Energy 0.197153 Eh
Thermal correction to Enthalpy 0.198097 Eh
Thermal correction to Gibbs Free Energy 0.146867 Eh
Sum of electronic and zero-point Energies -612.708696 Eh
Sum of electronic and thermal Energies -612.696914 Eh
Sum of electronic and thermal Enthalpies -612.695970 Eh
Sum of electronic and thermal Free Energies -612.747200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4235 -0.8526 1.4789 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6967 -74.4602 -85.5854 -6.3364 5.0326 1.1439

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