GENERAL INFO

Title: 000123040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91632
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: -999.070100029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.0325 0.0000 0.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9884 -126.3963 -161.6991 -0.1980 0.0006 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -999.070103493 Eh
Zero-point correction 0.329712 Eh
Thermal correction to Energy 0.347484 Eh
Thermal correction to Enthalpy 0.348428 Eh
Thermal correction to Gibbs Free Energy 0.284149 Eh
Sum of electronic and zero-point Energies -998.740391 Eh
Sum of electronic and thermal Energies -998.722619 Eh
Sum of electronic and thermal Enthalpies -998.721675 Eh
Sum of electronic and thermal Free Energies -998.785954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 -0.0326 0.0000 0.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9874 -126.3977 -161.6990 -0.1921 -0.0007 -0.0017

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