GENERAL INFO

Title: 000099407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 O 1 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: -966.409614499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 0.2413 4.0895 4.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9235 -107.5305 -118.7948 -0.2373 -5.0732 -0.6394

JOB |

Energies

Energy Value Units
SCF Done: -966.409651343 Eh
Zero-point correction 0.403226 Eh
Thermal correction to Energy 0.422700 Eh
Thermal correction to Enthalpy 0.423644 Eh
Thermal correction to Gibbs Free Energy 0.355846 Eh
Sum of electronic and zero-point Energies -966.006425 Eh
Sum of electronic and thermal Energies -965.986951 Eh
Sum of electronic and thermal Enthalpies -965.986007 Eh
Sum of electronic and thermal Free Energies -966.053805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9334 0.2074 -4.0630 4.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9273 -107.4763 -118.5851 0.1113 5.0252 0.6140

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