GENERAL INFO

Title: 000144808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -1000.54497306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 0.0767 -1.4352 1.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3444 -112.3884 -117.0022 -2.8554 1.2428 -0.2824

JOB |

Energies

Energy Value Units
SCF Done: -1000.54503023 Eh
Zero-point correction 0.403421 Eh
Thermal correction to Energy 0.427787 Eh
Thermal correction to Enthalpy 0.428731 Eh
Thermal correction to Gibbs Free Energy 0.346611 Eh
Sum of electronic and zero-point Energies -1000.141609 Eh
Sum of electronic and thermal Energies -1000.117243 Eh
Sum of electronic and thermal Enthalpies -1000.116299 Eh
Sum of electronic and thermal Free Energies -1000.198419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5328 0.3407 1.3752 1.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2300 -113.8339 -116.4303 -0.1873 0.8370 -1.1916

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