GENERAL INFO

Title: 000009169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -999.064410668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9518 -126.3034 -161.7466 -0.0239 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -999.064406711 Eh
Zero-point correction 0.329770 Eh
Thermal correction to Energy 0.347504 Eh
Thermal correction to Enthalpy 0.348448 Eh
Thermal correction to Gibbs Free Energy 0.284452 Eh
Sum of electronic and zero-point Energies -998.734637 Eh
Sum of electronic and thermal Energies -998.716903 Eh
Sum of electronic and thermal Enthalpies -998.715959 Eh
Sum of electronic and thermal Free Energies -998.779954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9523 -126.3034 -161.7465 0.0283 -0.0003 -0.0002

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