GENERAL INFO

Title: 000077834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 1 O 1
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: -786.062531690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2597 -2.6281 -1.1496 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9277 -56.5029 -54.8282 13.4169 -0.9537 -0.3613

JOB |

Energies

Energy Value Units
SCF Done: -786.062543461 Eh
Zero-point correction 0.147570 Eh
Thermal correction to Energy 0.157316 Eh
Thermal correction to Enthalpy 0.158260 Eh
Thermal correction to Gibbs Free Energy 0.110877 Eh
Sum of electronic and zero-point Energies -785.914974 Eh
Sum of electronic and thermal Energies -785.905227 Eh
Sum of electronic and thermal Enthalpies -785.904283 Eh
Sum of electronic and thermal Free Energies -785.951666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2809 2.5561 1.2973 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9508 -56.6102 -54.9288 -14.5105 -0.8675 -1.1261

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