GENERAL INFO

Title: 000220704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6ClNO
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: -745.577407068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7801 -0.4560 0.9118 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5715 -45.8712 -48.1289 -0.9285 -2.6645 1.5482

JOB |

Energies

Energy Value Units
SCF Done: -745.577410358 Eh
Zero-point correction 0.095215 Eh
Thermal correction to Energy 0.103270 Eh
Thermal correction to Enthalpy 0.104214 Eh
Thermal correction to Gibbs Free Energy 0.062456 Eh
Sum of electronic and zero-point Energies -745.482195 Eh
Sum of electronic and thermal Energies -745.474140 Eh
Sum of electronic and thermal Enthalpies -745.473196 Eh
Sum of electronic and thermal Free Energies -745.514954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8198 0.5449 -0.7212 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7034 -45.4977 -48.0692 -0.1162 1.7323 1.4677

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