GENERAL INFO

Title: 000070636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -861.955303203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8184 2.0853 0.0000 5.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8842 -60.9842 -76.0254 -0.1574 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -861.955314780 Eh
Zero-point correction 0.145223 Eh
Thermal correction to Energy 0.154647 Eh
Thermal correction to Enthalpy 0.155591 Eh
Thermal correction to Gibbs Free Energy 0.110317 Eh
Sum of electronic and zero-point Energies -861.810092 Eh
Sum of electronic and thermal Energies -861.800668 Eh
Sum of electronic and thermal Enthalpies -861.799724 Eh
Sum of electronic and thermal Free Energies -861.844997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9424 1.7712 0.0000 5.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3409 -60.7804 -76.0258 -1.2852 -0.0004 -0.0002

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