GENERAL INFO

Title: 000070198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -629.960007650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7081 -2.1639 0.0003 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4769 -32.1526 -36.5273 -1.2017 -0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -629.960011388 Eh
Zero-point correction 0.040315 Eh
Thermal correction to Energy 0.045377 Eh
Thermal correction to Enthalpy 0.046321 Eh
Thermal correction to Gibbs Free Energy 0.011546 Eh
Sum of electronic and zero-point Energies -629.919696 Eh
Sum of electronic and thermal Energies -629.914635 Eh
Sum of electronic and thermal Enthalpies -629.913691 Eh
Sum of electronic and thermal Free Energies -629.948465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8834 2.9102 -0.0003 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0034 -31.4648 -36.5273 -2.5475 0.0010 0.0004

Report data Creative Commons License
This HTML file Creative Commons License