GENERAL INFO

Title: 000017876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -961.006982392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1464 0.2172 -0.2702 0.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6648 -124.5250 -150.8580 -0.2440 -1.6752 -1.9824

JOB |

Energies

Energy Value Units
SCF Done: -961.007014159 Eh
Zero-point correction 0.323102 Eh
Thermal correction to Energy 0.340457 Eh
Thermal correction to Enthalpy 0.341401 Eh
Thermal correction to Gibbs Free Energy 0.279443 Eh
Sum of electronic and zero-point Energies -960.683912 Eh
Sum of electronic and thermal Energies -960.666557 Eh
Sum of electronic and thermal Enthalpies -960.665613 Eh
Sum of electronic and thermal Free Energies -960.727571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1519 0.2123 0.2707 0.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6461 -124.5531 -150.8865 0.1867 -1.4715 1.9997

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