GENERAL INFO

Title: 000017874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11494
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: -961.030407385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3272 -0.6295 0.0522 0.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0031 -119.8564 -154.3715 -2.1718 0.1650 -0.1559

JOB |

Energies

Energy Value Units
SCF Done: -961.030230802 Eh
Zero-point correction 0.324005 Eh
Thermal correction to Energy 0.340837 Eh
Thermal correction to Enthalpy 0.341781 Eh
Thermal correction to Gibbs Free Energy 0.280096 Eh
Sum of electronic and zero-point Energies -960.706226 Eh
Sum of electronic and thermal Energies -960.689394 Eh
Sum of electronic and thermal Enthalpies -960.688450 Eh
Sum of electronic and thermal Free Energies -960.750135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 -0.6082 0.0527 0.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7609 -120.1971 -154.3680 -2.1870 0.1623 -0.1830

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