GENERAL INFO

Title: 000070937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -784.882194899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8788 0.5794 -0.0106 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8167 -55.4977 -53.2667 1.7030 0.0413 -0.2849

JOB |

Energies

Energy Value Units
SCF Done: -784.882149106 Eh
Zero-point correction 0.127664 Eh
Thermal correction to Energy 0.135604 Eh
Thermal correction to Enthalpy 0.136549 Eh
Thermal correction to Gibbs Free Energy 0.094233 Eh
Sum of electronic and zero-point Energies -784.754486 Eh
Sum of electronic and thermal Energies -784.746545 Eh
Sum of electronic and thermal Enthalpies -784.745600 Eh
Sum of electronic and thermal Free Energies -784.787916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6587 -1.6958 0.0306 5.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7297 -56.8599 -53.2556 3.0771 -0.0782 0.2780

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