GENERAL INFO

Title: 000136564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69500
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: -999.023856656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0421 -130.4745 -155.4705 -0.0002 0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -999.023856656 Eh
Zero-point correction 0.327781 Eh
Thermal correction to Energy 0.346015 Eh
Thermal correction to Enthalpy 0.346960 Eh
Thermal correction to Gibbs Free Energy 0.281919 Eh
Sum of electronic and zero-point Energies -998.696075 Eh
Sum of electronic and thermal Energies -998.677841 Eh
Sum of electronic and thermal Enthalpies -998.676897 Eh
Sum of electronic and thermal Free Energies -998.741938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0421 -130.4745 -155.4705 0.0001 0.0013 0.0000

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