GENERAL INFO

Title: 000225995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134198
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: -903.767368802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8779 1.0425 -3.7497 4.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6501 -79.9826 -75.1104 0.8997 -7.8521 3.5808

JOB |

Energies

Energy Value Units
SCF Done: -903.767357446 Eh
Zero-point correction 0.230042 Eh
Thermal correction to Energy 0.243856 Eh
Thermal correction to Enthalpy 0.244800 Eh
Thermal correction to Gibbs Free Energy 0.187333 Eh
Sum of electronic and zero-point Energies -903.537315 Eh
Sum of electronic and thermal Energies -903.523502 Eh
Sum of electronic and thermal Enthalpies -903.522558 Eh
Sum of electronic and thermal Free Energies -903.580024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9681 -1.8649 -3.3379 4.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4531 -72.8679 -81.1077 -4.4880 -5.5182 3.0230

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