GENERAL INFO

Title: 000136482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -746.726383448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 -0.7307 -2.9312 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2302 -53.0652 -48.9856 2.7562 2.1352 1.0096

JOB |

Energies

Energy Value Units
SCF Done: -746.726388593 Eh
Zero-point correction 0.115881 Eh
Thermal correction to Energy 0.124734 Eh
Thermal correction to Enthalpy 0.125679 Eh
Thermal correction to Gibbs Free Energy 0.082384 Eh
Sum of electronic and zero-point Energies -746.610507 Eh
Sum of electronic and thermal Energies -746.601654 Eh
Sum of electronic and thermal Enthalpies -746.600710 Eh
Sum of electronic and thermal Free Energies -746.644004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 -0.3236 3.1336 3.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0554 -50.5755 -49.3118 3.4046 0.1591 3.0246

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