GENERAL INFO

Title: 000249378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8ClNO
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: -746.825278278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1437 -3.1295 -0.2978 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3963 -49.9770 -48.8401 -6.3101 -0.5044 -0.1142

JOB |

Energies

Energy Value Units
SCF Done: -746.825267627 Eh
Zero-point correction 0.119729 Eh
Thermal correction to Energy 0.127579 Eh
Thermal correction to Enthalpy 0.128523 Eh
Thermal correction to Gibbs Free Energy 0.086358 Eh
Sum of electronic and zero-point Energies -746.705538 Eh
Sum of electronic and thermal Energies -746.697689 Eh
Sum of electronic and thermal Enthalpies -746.696745 Eh
Sum of electronic and thermal Free Energies -746.738909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1002 -3.1865 0.0099 4.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6805 -50.2816 -48.8283 -7.5386 0.0016 0.0015

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