GENERAL INFO

Title: 000139629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -627.791474365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 0.8467 0.0000 1.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1088 -28.8856 -28.3875 -2.2745 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -627.791464880 Eh
Zero-point correction 0.011593 Eh
Thermal correction to Energy 0.015683 Eh
Thermal correction to Enthalpy 0.016627 Eh
Thermal correction to Gibbs Free Energy -0.015475 Eh
Sum of electronic and zero-point Energies -627.779872 Eh
Sum of electronic and thermal Energies -627.775782 Eh
Sum of electronic and thermal Enthalpies -627.774838 Eh
Sum of electronic and thermal Free Energies -627.806939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7001 -0.8732 0.0000 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9697 -28.9434 -28.3874 1.7001 0.0000 0.0000

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