GENERAL INFO

Title: 000214762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClNO3
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: -1284.82066023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1540 0.3415 4.5562 6.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1231 -113.3692 -122.3737 -12.2933 -0.0875 6.3188

JOB |

Energies

Energy Value Units
SCF Done: -1284.82061430 Eh
Zero-point correction 0.318377 Eh
Thermal correction to Energy 0.339541 Eh
Thermal correction to Enthalpy 0.340485 Eh
Thermal correction to Gibbs Free Energy 0.263481 Eh
Sum of electronic and zero-point Energies -1284.502238 Eh
Sum of electronic and thermal Energies -1284.481073 Eh
Sum of electronic and thermal Enthalpies -1284.480129 Eh
Sum of electronic and thermal Free Energies -1284.557133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3967 -0.5061 4.3066 6.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6362 -115.0182 -120.8576 -12.7316 -1.7036 7.3032

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