GENERAL INFO

Title: 000155999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94719
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: -615.078062364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1036 0.0869 -1.0566 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7807 -75.0986 -93.0996 -3.8117 0.2449 -5.1479

JOB |

Energies

Energy Value Units
SCF Done: -615.078060815 Eh
Zero-point correction 0.215958 Eh
Thermal correction to Energy 0.227869 Eh
Thermal correction to Enthalpy 0.228813 Eh
Thermal correction to Gibbs Free Energy 0.177820 Eh
Sum of electronic and zero-point Energies -614.862103 Eh
Sum of electronic and thermal Energies -614.850192 Eh
Sum of electronic and thermal Enthalpies -614.849248 Eh
Sum of electronic and thermal Free Energies -614.900241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1078 0.0970 1.0512 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9340 -75.0344 -93.1200 3.7477 0.0743 4.9932

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