GENERAL INFO

Title: 000123042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91630
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: -999.061007255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.0959 0.0000 0.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4736 -126.4039 -161.7788 0.1454 -0.0010 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -999.061006984 Eh
Zero-point correction 0.329325 Eh
Thermal correction to Energy 0.347097 Eh
Thermal correction to Enthalpy 0.348041 Eh
Thermal correction to Gibbs Free Energy 0.283830 Eh
Sum of electronic and zero-point Energies -998.731682 Eh
Sum of electronic and thermal Energies -998.713910 Eh
Sum of electronic and thermal Enthalpies -998.712966 Eh
Sum of electronic and thermal Free Energies -998.777177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -0.0959 0.0000 0.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4736 -126.4065 -161.7788 -0.1462 0.0010 -0.0049

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