GENERAL INFO

Title: 000029937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 N 1 O 2
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: -900.474969583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7355 -0.1027 2.2175 2.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3945 -74.5910 -67.5033 9.4830 -0.4991 -0.8695

JOB |

Energies

Energy Value Units
SCF Done: -900.474936835 Eh
Zero-point correction 0.180094 Eh
Thermal correction to Energy 0.191405 Eh
Thermal correction to Enthalpy 0.192349 Eh
Thermal correction to Gibbs Free Energy 0.140616 Eh
Sum of electronic and zero-point Energies -900.294843 Eh
Sum of electronic and thermal Energies -900.283532 Eh
Sum of electronic and thermal Enthalpies -900.282587 Eh
Sum of electronic and thermal Free Energies -900.334321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8505 -0.3310 2.1535 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4011 -72.4991 -67.6921 10.4366 1.2515 -2.5136

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