GENERAL INFO

Title: 000135458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -767.345896600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5338 1.1001 0.0005 1.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0409 -87.3709 -118.5272 6.0334 0.0004 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -767.345884682 Eh
Zero-point correction 0.240982 Eh
Thermal correction to Energy 0.254456 Eh
Thermal correction to Enthalpy 0.255401 Eh
Thermal correction to Gibbs Free Energy 0.201245 Eh
Sum of electronic and zero-point Energies -767.104903 Eh
Sum of electronic and thermal Energies -767.091428 Eh
Sum of electronic and thermal Enthalpies -767.090484 Eh
Sum of electronic and thermal Free Energies -767.144640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5434 -1.0866 0.0005 1.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9904 -87.5790 -118.5268 5.9645 -0.0004 -0.0020

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