GENERAL INFO

Title: 000262474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClN2O
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: -997.182133557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1336 -0.7583 -1.6920 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7580 -93.6864 -85.1132 6.4640 3.5666 -2.7484

JOB |

Energies

Energy Value Units
SCF Done: -997.182115761 Eh
Zero-point correction 0.255273 Eh
Thermal correction to Energy 0.269222 Eh
Thermal correction to Enthalpy 0.270166 Eh
Thermal correction to Gibbs Free Energy 0.213325 Eh
Sum of electronic and zero-point Energies -996.926843 Eh
Sum of electronic and thermal Energies -996.912894 Eh
Sum of electronic and thermal Enthalpies -996.911950 Eh
Sum of electronic and thermal Free Energies -996.968790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9446 1.0894 -1.6265 2.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0504 -92.6535 -84.5278 8.3933 -3.4857 1.1700

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