GENERAL INFO

Title: 000185970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110757
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: -612.902160004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5692 -1.4660 -2.4846 3.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1527 -72.1904 -92.3075 -5.2348 -9.0898 -2.8424

JOB |

Energies

Energy Value Units
SCF Done: -612.902206107 Eh
Zero-point correction 0.184772 Eh
Thermal correction to Energy 0.196306 Eh
Thermal correction to Enthalpy 0.197250 Eh
Thermal correction to Gibbs Free Energy 0.146315 Eh
Sum of electronic and zero-point Energies -612.717434 Eh
Sum of electronic and thermal Energies -612.705900 Eh
Sum of electronic and thermal Enthalpies -612.704956 Eh
Sum of electronic and thermal Free Energies -612.755891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5117 0.2488 -2.9052 3.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7190 -72.6983 -89.3884 1.1644 12.7886 1.0743

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