GENERAL INFO

Title: 000078742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 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: -978.489594292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 0.0001 0.0000 0.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8702 -86.5227 -84.5908 -0.0065 -0.0001 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -978.489594291 Eh
Zero-point correction 0.204603 Eh
Thermal correction to Energy 0.217124 Eh
Thermal correction to Enthalpy 0.218068 Eh
Thermal correction to Gibbs Free Energy 0.165194 Eh
Sum of electronic and zero-point Energies -978.284991 Eh
Sum of electronic and thermal Energies -978.272471 Eh
Sum of electronic and thermal Enthalpies -978.271527 Eh
Sum of electronic and thermal Free Energies -978.324400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2968 -0.0001 0.0000 0.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1082 -86.5227 -84.5908 -0.0003 -0.0002 0.0029

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