GENERAL INFO

Title: 000126338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 2 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: -916.228357623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6995 2.5699 0.5941 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1786 -77.7754 -69.7542 1.8228 5.3084 0.4749

JOB |

Energies

Energy Value Units
SCF Done: -916.228340034 Eh
Zero-point correction 0.153940 Eh
Thermal correction to Energy 0.163828 Eh
Thermal correction to Enthalpy 0.164772 Eh
Thermal correction to Gibbs Free Energy 0.118260 Eh
Sum of electronic and zero-point Energies -916.074400 Eh
Sum of electronic and thermal Energies -916.064512 Eh
Sum of electronic and thermal Enthalpies -916.063568 Eh
Sum of electronic and thermal Free Energies -916.110080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0447 -1.9330 -1.1121 3.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0597 -77.7915 -69.0575 -1.0311 -5.5059 -1.4878

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