GENERAL INFO

Title: 000036114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16
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: -884.863746124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3862 0.3046 -0.0283 0.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8517 -122.0898 -132.5931 -1.7590 5.0560 -3.2969

JOB |

Energies

Energy Value Units
SCF Done: -884.863693888 Eh
Zero-point correction 0.310545 Eh
Thermal correction to Energy 0.327273 Eh
Thermal correction to Enthalpy 0.328218 Eh
Thermal correction to Gibbs Free Energy 0.264541 Eh
Sum of electronic and zero-point Energies -884.553149 Eh
Sum of electronic and thermal Energies -884.536420 Eh
Sum of electronic and thermal Enthalpies -884.535476 Eh
Sum of electronic and thermal Free Energies -884.599153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3977 -0.2893 -0.0248 0.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7346 -122.1506 -132.6652 -1.6036 -5.1692 2.9710

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