GENERAL INFO

Title: 000225026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18
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: -962.185575988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 -0.0301 0.3790 0.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9717 -129.0707 -147.4428 3.1107 -0.2322 0.0684

JOB |

Energies

Energy Value Units
SCF Done: -962.185450071 Eh
Zero-point correction 0.343761 Eh
Thermal correction to Energy 0.362814 Eh
Thermal correction to Enthalpy 0.363758 Eh
Thermal correction to Gibbs Free Energy 0.295711 Eh
Sum of electronic and zero-point Energies -961.841689 Eh
Sum of electronic and thermal Energies -961.822636 Eh
Sum of electronic and thermal Enthalpies -961.821692 Eh
Sum of electronic and thermal Free Energies -961.889739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0719 -0.0286 0.3789 0.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7110 -129.3443 -147.4600 3.0499 -0.1168 0.1844

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