GENERAL INFO

Title: 000145640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 Cl 1 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: -1381.55618761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5377 -5.8762 -1.5997 6.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8038 -122.1486 -115.0617 -6.4252 -7.4474 -9.5005

JOB |

Energies

Energy Value Units
SCF Done: -1381.55615780 Eh
Zero-point correction 0.344266 Eh
Thermal correction to Energy 0.365510 Eh
Thermal correction to Enthalpy 0.366454 Eh
Thermal correction to Gibbs Free Energy 0.291723 Eh
Sum of electronic and zero-point Energies -1381.211892 Eh
Sum of electronic and thermal Energies -1381.190648 Eh
Sum of electronic and thermal Enthalpies -1381.189704 Eh
Sum of electronic and thermal Free Energies -1381.264435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5716 5.5706 2.4395 6.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0672 -117.9680 -117.2938 5.0154 8.4827 -9.3460

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