GENERAL INFO

Title: 000112845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 2
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: -880.367234256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5955 -1.8308 -0.1695 4.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5199 -60.4863 -77.1782 -3.3579 -0.7035 1.0818

JOB |

Energies

Energy Value Units
SCF Done: -880.367265638 Eh
Zero-point correction 0.177771 Eh
Thermal correction to Energy 0.189144 Eh
Thermal correction to Enthalpy 0.190088 Eh
Thermal correction to Gibbs Free Energy 0.140473 Eh
Sum of electronic and zero-point Energies -880.189495 Eh
Sum of electronic and thermal Energies -880.178122 Eh
Sum of electronic and thermal Enthalpies -880.177178 Eh
Sum of electronic and thermal Free Energies -880.226792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6660 1.6448 -0.1366 4.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2011 -60.1887 -77.1627 -2.2033 0.5917 -1.1697

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