GENERAL INFO

Title: 000009948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1
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: -615.085340022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -2.5818 -0.0723 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6101 -88.7073 -84.7110 1.5795 0.0109 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -615.085344822 Eh
Zero-point correction 0.215039 Eh
Thermal correction to Energy 0.226652 Eh
Thermal correction to Enthalpy 0.227596 Eh
Thermal correction to Gibbs Free Energy 0.175580 Eh
Sum of electronic and zero-point Energies -614.870306 Eh
Sum of electronic and thermal Energies -614.858693 Eh
Sum of electronic and thermal Enthalpies -614.857749 Eh
Sum of electronic and thermal Free Energies -614.909765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1439 -2.5670 -0.0187 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5703 -88.7498 -84.7083 1.4491 -0.0290 -0.0246

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