GENERAL INFO

Title: 000263832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16
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: -999.039968280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1878 0.1829 -0.0001 1.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1138 -132.4798 -152.3703 1.2471 -0.0020 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -999.039946735 Eh
Zero-point correction 0.328814 Eh
Thermal correction to Energy 0.346216 Eh
Thermal correction to Enthalpy 0.347160 Eh
Thermal correction to Gibbs Free Energy 0.283811 Eh
Sum of electronic and zero-point Energies -998.711133 Eh
Sum of electronic and thermal Energies -998.693731 Eh
Sum of electronic and thermal Enthalpies -998.692787 Eh
Sum of electronic and thermal Free Energies -998.756136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1905 -0.1656 0.0001 1.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1422 -132.5142 -152.3699 -1.1703 0.0021 0.0120

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