GENERAL INFO

Title: 000123038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91634
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: -999.069047070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 0.0687 -0.0002 0.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8671 -126.1366 -161.6734 0.1113 -0.0008 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -999.069046264 Eh
Zero-point correction 0.329973 Eh
Thermal correction to Energy 0.347800 Eh
Thermal correction to Enthalpy 0.348745 Eh
Thermal correction to Gibbs Free Energy 0.284201 Eh
Sum of electronic and zero-point Energies -998.739073 Eh
Sum of electronic and thermal Energies -998.721246 Eh
Sum of electronic and thermal Enthalpies -998.720302 Eh
Sum of electronic and thermal Free Energies -998.784845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 -0.0687 0.0002 0.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8673 -126.1377 -161.6734 -0.1131 0.0008 0.0074

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