GENERAL INFO

Title: 000155751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1070.79853590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8045 -1.1121 0.0003 4.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0470 -132.3359 -154.1886 26.9944 -0.0011 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1070.79853479 Eh
Zero-point correction 0.279273 Eh
Thermal correction to Energy 0.297197 Eh
Thermal correction to Enthalpy 0.298141 Eh
Thermal correction to Gibbs Free Energy 0.233706 Eh
Sum of electronic and zero-point Energies -1070.519262 Eh
Sum of electronic and thermal Energies -1070.501338 Eh
Sum of electronic and thermal Enthalpies -1070.500394 Eh
Sum of electronic and thermal Free Energies -1070.564829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8160 1.0610 -0.0003 4.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5159 -132.8953 -154.1886 -27.1185 0.0005 0.0036

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