GENERAL INFO

Title: 000070387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -691.194731418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.7331 0.0001 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9844 -83.4202 -107.5725 0.0016 0.0045 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -691.194731424 Eh
Zero-point correction 0.227740 Eh
Thermal correction to Energy 0.240855 Eh
Thermal correction to Enthalpy 0.241799 Eh
Thermal correction to Gibbs Free Energy 0.186338 Eh
Sum of electronic and zero-point Energies -690.966991 Eh
Sum of electronic and thermal Energies -690.953877 Eh
Sum of electronic and thermal Enthalpies -690.952932 Eh
Sum of electronic and thermal Free Energies -691.008394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.7331 0.0004 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9844 -83.3889 -107.5725 0.0006 0.0049 -0.0008

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