GENERAL INFO

Title: 000137129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 2 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: -998.209154172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2358 -0.2862 -0.5820 0.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1336 -110.6032 -111.3462 -0.4854 -0.1439 -2.4179

JOB |

Energies

Energy Value Units
SCF Done: -998.209060432 Eh
Zero-point correction 0.363017 Eh
Thermal correction to Energy 0.384113 Eh
Thermal correction to Enthalpy 0.385058 Eh
Thermal correction to Gibbs Free Energy 0.310048 Eh
Sum of electronic and zero-point Energies -997.846043 Eh
Sum of electronic and thermal Energies -997.824947 Eh
Sum of electronic and thermal Enthalpies -997.824003 Eh
Sum of electronic and thermal Free Energies -997.899012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2556 -0.3066 0.5642 0.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6191 -109.3761 -112.0016 0.9634 -0.1971 2.2899

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