GENERAL INFO

Title: 000265310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10ClNO2
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: -861.189966227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6813 1.6355 -0.9178 1.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3763 -56.8842 -61.8127 -9.5114 -5.6160 -4.2119

JOB |

Energies

Energy Value Units
SCF Done: -861.189953880 Eh
Zero-point correction 0.150954 Eh
Thermal correction to Energy 0.161949 Eh
Thermal correction to Enthalpy 0.162893 Eh
Thermal correction to Gibbs Free Energy 0.111606 Eh
Sum of electronic and zero-point Energies -861.039000 Eh
Sum of electronic and thermal Energies -861.028005 Eh
Sum of electronic and thermal Enthalpies -861.027061 Eh
Sum of electronic and thermal Free Energies -861.078348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 1.5038 0.7903 1.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5283 -52.5656 -61.0904 1.0734 -5.3372 0.6380

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