GENERAL INFO

Title: 000158632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -766.390451623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0317 -1.0741 0.1866 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3372 -93.2490 -105.2600 -7.0735 2.2037 -1.5814

JOB |

Energies

Energy Value Units
SCF Done: -766.390410253 Eh
Zero-point correction 0.232710 Eh
Thermal correction to Energy 0.246805 Eh
Thermal correction to Enthalpy 0.247750 Eh
Thermal correction to Gibbs Free Energy 0.189854 Eh
Sum of electronic and zero-point Energies -766.157700 Eh
Sum of electronic and thermal Energies -766.143605 Eh
Sum of electronic and thermal Enthalpies -766.142661 Eh
Sum of electronic and thermal Free Energies -766.200556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0662 -1.0515 0.1027 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4179 -92.6373 -105.4319 -6.8590 1.6325 -0.6792

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