GENERAL INFO

Title: 000136643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -656.937752488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 -0.4661 1.1905 1.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0701 -68.0542 -70.5668 -0.1348 0.0273 1.5506

JOB |

Energies

Energy Value Units
SCF Done: -656.937767328 Eh
Zero-point correction 0.248084 Eh
Thermal correction to Energy 0.261388 Eh
Thermal correction to Enthalpy 0.262332 Eh
Thermal correction to Gibbs Free Energy 0.210573 Eh
Sum of electronic and zero-point Energies -656.689683 Eh
Sum of electronic and thermal Energies -656.676380 Eh
Sum of electronic and thermal Enthalpies -656.675436 Eh
Sum of electronic and thermal Free Energies -656.727194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 1.1549 0.5463 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0717 -70.2478 -68.2832 -0.0595 0.1252 -1.6948

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