GENERAL INFO

Title: 000011776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 P 1
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: -1035.10673836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 0.0292 -1.4544 1.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1541 -108.1220 -115.4252 -0.0638 -0.0730 0.1658

JOB |

Energies

Energy Value Units
SCF Done: -1035.10668695 Eh
Zero-point correction 0.268443 Eh
Thermal correction to Energy 0.284747 Eh
Thermal correction to Enthalpy 0.285691 Eh
Thermal correction to Gibbs Free Energy 0.221324 Eh
Sum of electronic and zero-point Energies -1034.838244 Eh
Sum of electronic and thermal Energies -1034.821940 Eh
Sum of electronic and thermal Enthalpies -1034.820995 Eh
Sum of electronic and thermal Free Energies -1034.885363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 0.0077 1.4550 1.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1653 -108.1083 -115.2871 0.0619 -0.0487 -0.0202

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