GENERAL INFO

Title: 000258370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13P
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: -1033.93510279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3831 -0.0712 1.4791 1.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4108 -107.4805 -116.6209 -0.8261 6.6117 -0.2965

JOB |

Energies

Energy Value Units
SCF Done: -1033.93510138 Eh
Zero-point correction 0.247805 Eh
Thermal correction to Energy 0.262608 Eh
Thermal correction to Enthalpy 0.263552 Eh
Thermal correction to Gibbs Free Energy 0.204394 Eh
Sum of electronic and zero-point Energies -1033.687297 Eh
Sum of electronic and thermal Energies -1033.672494 Eh
Sum of electronic and thermal Enthalpies -1033.671549 Eh
Sum of electronic and thermal Free Energies -1033.730707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3541 -0.0262 1.4877 1.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1911 -107.5066 -116.6828 -0.6392 6.4214 -0.5658

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