GENERAL INFO

Title: 000227273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClNO3
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: -1052.91821204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7327 -0.2636 3.5042 4.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2776 -79.3352 -89.2698 2.6889 -13.7966 3.9253

JOB |

Energies

Energy Value Units
SCF Done: -1052.91821987 Eh
Zero-point correction 0.215771 Eh
Thermal correction to Energy 0.231317 Eh
Thermal correction to Enthalpy 0.232262 Eh
Thermal correction to Gibbs Free Energy 0.171451 Eh
Sum of electronic and zero-point Energies -1052.702449 Eh
Sum of electronic and thermal Energies -1052.686902 Eh
Sum of electronic and thermal Enthalpies -1052.685958 Eh
Sum of electronic and thermal Free Energies -1052.746769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8630 -0.2482 3.3999 4.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6390 -79.2646 -88.2776 2.4883 -12.6309 3.5267

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