GENERAL INFO

Title: 000076546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -785.828719276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7685 -2.0885 1.2069 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8128 -56.7498 -61.4765 -2.1431 6.3907 0.7912

JOB |

Energies

Energy Value Units
SCF Done: -785.828731176 Eh
Zero-point correction 0.132406 Eh
Thermal correction to Energy 0.141306 Eh
Thermal correction to Enthalpy 0.142250 Eh
Thermal correction to Gibbs Free Energy 0.095693 Eh
Sum of electronic and zero-point Energies -785.696325 Eh
Sum of electronic and thermal Energies -785.687425 Eh
Sum of electronic and thermal Enthalpies -785.686481 Eh
Sum of electronic and thermal Free Energies -785.733038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8378 2.0779 1.0549 3.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2672 -56.4843 -60.4766 -1.0368 -5.8212 -0.3738

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