GENERAL INFO

Title: 000053354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.353852410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 -4.2006 1.6791 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6311 -43.4572 -70.1861 -5.2863 7.7530 3.4321

JOB |

Energies

Energy Value Units
SCF Done: -878.353850704 Eh
Zero-point correction 0.148673 Eh
Thermal correction to Energy 0.157439 Eh
Thermal correction to Enthalpy 0.158383 Eh
Thermal correction to Gibbs Free Energy 0.113678 Eh
Sum of electronic and zero-point Energies -878.205178 Eh
Sum of electronic and thermal Energies -878.196412 Eh
Sum of electronic and thermal Enthalpies -878.195468 Eh
Sum of electronic and thermal Free Energies -878.240173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9818 4.8641 1.6304 5.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6656 -41.1026 -68.6171 -3.5538 -8.4403 -3.3544

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