GENERAL INFO

Title: 000136483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 2 N 1 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: -1395.52386109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7589 0.0717 -2.0330 5.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5177 -63.0355 -59.4247 -0.0395 2.5211 0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1395.52387045 Eh
Zero-point correction 0.083819 Eh
Thermal correction to Energy 0.092096 Eh
Thermal correction to Enthalpy 0.093040 Eh
Thermal correction to Gibbs Free Energy 0.049704 Eh
Sum of electronic and zero-point Energies -1395.440051 Eh
Sum of electronic and thermal Energies -1395.431774 Eh
Sum of electronic and thermal Enthalpies -1395.430830 Eh
Sum of electronic and thermal Free Energies -1395.474167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 5.1077 0.8356 5.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0328 -55.1103 -58.0397 -0.1412 -0.1110 -2.0574

Report data Creative Commons License
This HTML file Creative Commons License