GENERAL INFO

Title: 000018358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -746.567168394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5213 2.0865 -1.8332 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4556 -51.8838 -55.0149 6.0433 6.0851 0.7897

JOB |

Energies

Energy Value Units
SCF Done: -746.567179765 Eh
Zero-point correction 0.105606 Eh
Thermal correction to Energy 0.112600 Eh
Thermal correction to Enthalpy 0.113544 Eh
Thermal correction to Gibbs Free Energy 0.072848 Eh
Sum of electronic and zero-point Energies -746.461574 Eh
Sum of electronic and thermal Energies -746.454580 Eh
Sum of electronic and thermal Enthalpies -746.453636 Eh
Sum of electronic and thermal Free Energies -746.494332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5989 1.8804 2.0225 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1038 -51.4336 -54.1538 -7.3140 4.0356 -1.0575

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