GENERAL INFO

Title: 000147632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80718
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: -615.043678250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8548 0.7420 2.0568 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2793 -82.2864 -88.7091 3.8815 10.7589 -8.1069

JOB |

Energies

Energy Value Units
SCF Done: -615.043695074 Eh
Zero-point correction 0.214997 Eh
Thermal correction to Energy 0.227185 Eh
Thermal correction to Enthalpy 0.228129 Eh
Thermal correction to Gibbs Free Energy 0.175472 Eh
Sum of electronic and zero-point Energies -614.828698 Eh
Sum of electronic and thermal Energies -614.816510 Eh
Sum of electronic and thermal Enthalpies -614.815566 Eh
Sum of electronic and thermal Free Energies -614.868223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8739 0.7594 2.0424 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3290 -77.0934 -93.7384 -3.9621 -10.7070 -1.8646

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