GENERAL INFO

Title: 000041046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 1 N 1 O 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: -864.573303838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1805 -3.5362 0.6266 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5336 -70.7173 -72.6841 1.5244 -3.7220 -2.4345

JOB |

Energies

Energy Value Units
SCF Done: -864.573300669 Eh
Zero-point correction 0.202769 Eh
Thermal correction to Energy 0.215390 Eh
Thermal correction to Enthalpy 0.216334 Eh
Thermal correction to Gibbs Free Energy 0.163396 Eh
Sum of electronic and zero-point Energies -864.370531 Eh
Sum of electronic and thermal Energies -864.357911 Eh
Sum of electronic and thermal Enthalpies -864.356966 Eh
Sum of electronic and thermal Free Energies -864.409904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2555 3.4859 -0.6413 4.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8417 -71.8079 -70.8868 -0.3440 4.4084 -3.1348

Report data Creative Commons License
This HTML file Creative Commons License