GENERAL INFO

Title: 000066648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39247
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: -785.819392860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1761 -1.1108 -0.5862 2.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0201 -57.6412 -60.7198 0.9608 -0.0237 -1.1730

JOB |

Energies

Energy Value Units
SCF Done: -785.819369169 Eh
Zero-point correction 0.133646 Eh
Thermal correction to Energy 0.142192 Eh
Thermal correction to Enthalpy 0.143136 Eh
Thermal correction to Gibbs Free Energy 0.099951 Eh
Sum of electronic and zero-point Energies -785.685723 Eh
Sum of electronic and thermal Energies -785.677177 Eh
Sum of electronic and thermal Enthalpies -785.676233 Eh
Sum of electronic and thermal Free Energies -785.719418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3869 -0.4436 0.6469 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6688 -58.1360 -60.9035 -2.3460 0.1059 0.7956

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