GENERAL INFO

Title: 000145439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79339
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: -1000.61256194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2052 0.8526 0.3343 0.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4464 -113.7917 -116.2886 0.1568 1.6368 -1.3799

JOB |

Energies

Energy Value Units
SCF Done: -1000.61246681 Eh
Zero-point correction 0.405969 Eh
Thermal correction to Energy 0.429208 Eh
Thermal correction to Enthalpy 0.430152 Eh
Thermal correction to Gibbs Free Energy 0.351074 Eh
Sum of electronic and zero-point Energies -1000.206497 Eh
Sum of electronic and thermal Energies -1000.183259 Eh
Sum of electronic and thermal Enthalpies -1000.182315 Eh
Sum of electronic and thermal Free Energies -1000.261393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1711 -0.7723 0.5059 0.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2814 -116.5306 -113.2980 -1.0844 -0.7172 -0.9202

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