GENERAL INFO

Title: 000165347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -672.813980018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.5945 0.7497 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9201 -45.5882 -46.4315 -0.0003 -0.0006 -0.0974

JOB |

Energies

Energy Value Units
SCF Done: -672.813946733 Eh
Zero-point correction 0.136045 Eh
Thermal correction to Energy 0.144138 Eh
Thermal correction to Enthalpy 0.145082 Eh
Thermal correction to Gibbs Free Energy 0.103604 Eh
Sum of electronic and zero-point Energies -672.677902 Eh
Sum of electronic and thermal Energies -672.669809 Eh
Sum of electronic and thermal Enthalpies -672.668864 Eh
Sum of electronic and thermal Free Energies -672.710342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.3899 -1.2575 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9203 -44.3196 -46.5353 0.0000 0.0000 0.4410

Report data Creative Commons License
This HTML file Creative Commons License