GENERAL INFO

Title: 000137277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -628.703973304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8522 0.0082 -0.0014 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5482 -34.0239 -34.0238 0.0553 0.0090 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -628.703973311 Eh
Zero-point correction 0.017721 Eh
Thermal correction to Energy 0.022684 Eh
Thermal correction to Enthalpy 0.023628 Eh
Thermal correction to Gibbs Free Energy -0.006865 Eh
Sum of electronic and zero-point Energies -628.686252 Eh
Sum of electronic and thermal Energies -628.681289 Eh
Sum of electronic and thermal Enthalpies -628.680345 Eh
Sum of electronic and thermal Free Energies -628.710838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8522 0.0101 -0.0022 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8987 -34.0239 -34.0238 0.0599 -0.0008 0.0000

Report data Creative Commons License
This HTML file Creative Commons License