GENERAL INFO

Title: 000220786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16ClNO
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: -903.831360728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0919 -1.0006 0.6478 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1584 -79.8269 -78.7493 -1.0098 2.4767 4.6042

JOB |

Energies

Energy Value Units
SCF Done: -903.831274645 Eh
Zero-point correction 0.231593 Eh
Thermal correction to Energy 0.245338 Eh
Thermal correction to Enthalpy 0.246282 Eh
Thermal correction to Gibbs Free Energy 0.189333 Eh
Sum of electronic and zero-point Energies -903.599681 Eh
Sum of electronic and thermal Energies -903.585936 Eh
Sum of electronic and thermal Enthalpies -903.584992 Eh
Sum of electronic and thermal Free Energies -903.641942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2892 2.0275 -0.1636 2.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1975 -83.5919 -75.7492 -2.8905 -0.3283 3.8437

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