GENERAL INFO

Title: 000080757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -887.673882430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0727 -0.0531 1.2823 1.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2940 -100.5621 -99.6466 -3.8557 -0.4166 0.7007

JOB |

Energies

Energy Value Units
SCF Done: -887.673936744 Eh
Zero-point correction 0.331749 Eh
Thermal correction to Energy 0.350044 Eh
Thermal correction to Enthalpy 0.350988 Eh
Thermal correction to Gibbs Free Energy 0.282599 Eh
Sum of electronic and zero-point Energies -887.342188 Eh
Sum of electronic and thermal Energies -887.323892 Eh
Sum of electronic and thermal Enthalpies -887.322948 Eh
Sum of electronic and thermal Free Energies -887.391338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0546 -0.0188 1.2840 1.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0459 -99.7971 -99.5541 -4.0780 -0.1024 0.6437

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