GENERAL INFO

Title: 000183179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 14
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: -997.886776732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8917 0.0490 0.0000 0.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8091 -124.3019 -159.4038 1.2087 0.0009 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -997.886771037 Eh
Zero-point correction 0.308601 Eh
Thermal correction to Energy 0.325246 Eh
Thermal correction to Enthalpy 0.326190 Eh
Thermal correction to Gibbs Free Energy 0.265239 Eh
Sum of electronic and zero-point Energies -997.578170 Eh
Sum of electronic and thermal Energies -997.561525 Eh
Sum of electronic and thermal Enthalpies -997.560581 Eh
Sum of electronic and thermal Free Energies -997.621532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8922 0.0402 0.0000 0.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8463 -124.2769 -159.4032 1.1943 0.0009 0.0010

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