GENERAL INFO

Title: 000010477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 1 N 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -552.656827880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4696 0.0000 0.0000 2.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9290 -23.0960 -23.0960 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.656827879 Eh
Zero-point correction 0.008087 Eh
Thermal correction to Energy 0.011250 Eh
Thermal correction to Enthalpy 0.012194 Eh
Thermal correction to Gibbs Free Energy -0.014735 Eh
Sum of electronic and zero-point Energies -552.648741 Eh
Sum of electronic and thermal Energies -552.645578 Eh
Sum of electronic and thermal Enthalpies -552.644634 Eh
Sum of electronic and thermal Free Energies -552.671563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.4696 2.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0960 -23.0960 -27.4825 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License