GENERAL INFO

Title: 000076872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -1069.90636895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4806 3.5746 2.5435 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4966 -68.7856 -70.9701 -0.8560 -1.7427 -7.3402

JOB |

Energies

Energy Value Units
SCF Done: -1069.90627941 Eh
Zero-point correction 0.164098 Eh
Thermal correction to Energy 0.176256 Eh
Thermal correction to Enthalpy 0.177200 Eh
Thermal correction to Gibbs Free Energy 0.125476 Eh
Sum of electronic and zero-point Energies -1069.742181 Eh
Sum of electronic and thermal Energies -1069.730024 Eh
Sum of electronic and thermal Enthalpies -1069.729080 Eh
Sum of electronic and thermal Free Energies -1069.780803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 -4.3137 0.1726 4.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6616 -73.2136 -63.0682 2.6259 0.0209 -2.7423

Report data Creative Commons License
This HTML file Creative Commons License