GENERAL INFO

Title: 000036631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23741
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: -961.022858596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 0.2718 0.0002 0.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4202 -122.0027 -154.4361 -1.5599 0.0744 0.1441

JOB |

Energies

Energy Value Units
SCF Done: -961.022868834 Eh
Zero-point correction 0.324427 Eh
Thermal correction to Energy 0.341856 Eh
Thermal correction to Enthalpy 0.342800 Eh
Thermal correction to Gibbs Free Energy 0.279828 Eh
Sum of electronic and zero-point Energies -960.698441 Eh
Sum of electronic and thermal Energies -960.681013 Eh
Sum of electronic and thermal Enthalpies -960.680069 Eh
Sum of electronic and thermal Free Energies -960.743041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 0.2619 0.0003 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3964 -122.0724 -154.4366 -1.5077 0.0002 0.0004

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