GENERAL INFO

Title: 000114434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -958.924500178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1374 -0.2950 -2.0653 2.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9268 -98.3244 -106.0918 -1.3512 -1.6264 -1.1131

JOB |

Energies

Energy Value Units
SCF Done: -958.924511813 Eh
Zero-point correction 0.253601 Eh
Thermal correction to Energy 0.269051 Eh
Thermal correction to Enthalpy 0.269995 Eh
Thermal correction to Gibbs Free Energy 0.209039 Eh
Sum of electronic and zero-point Energies -958.670910 Eh
Sum of electronic and thermal Energies -958.655461 Eh
Sum of electronic and thermal Enthalpies -958.654517 Eh
Sum of electronic and thermal Free Energies -958.715473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1097 0.1119 2.0850 2.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9154 -98.1630 -106.0674 1.1452 1.7564 -0.4286

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