GENERAL INFO

Title: 000134673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 3
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: -973.681314898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4960 -3.9441 2.5319 6.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2550 -80.0725 -87.5787 -4.3639 -3.9746 -0.5444

JOB |

Energies

Energy Value Units
SCF Done: -973.681315966 Eh
Zero-point correction 0.198315 Eh
Thermal correction to Energy 0.211699 Eh
Thermal correction to Enthalpy 0.212643 Eh
Thermal correction to Gibbs Free Energy 0.158083 Eh
Sum of electronic and zero-point Energies -973.483001 Eh
Sum of electronic and thermal Energies -973.469617 Eh
Sum of electronic and thermal Enthalpies -973.468673 Eh
Sum of electronic and thermal Free Energies -973.523233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5005 -3.1679 -1.3762 6.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7558 -76.5037 -87.9833 4.0326 -3.4829 -0.4290

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