GENERAL INFO

Title: 000200964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1070.61010535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6004 -0.9305 0.0005 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2705 -84.1430 -107.9901 5.6456 -0.0001 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1070.61009961 Eh
Zero-point correction 0.205833 Eh
Thermal correction to Energy 0.219523 Eh
Thermal correction to Enthalpy 0.220468 Eh
Thermal correction to Gibbs Free Energy 0.163404 Eh
Sum of electronic and zero-point Energies -1070.404266 Eh
Sum of electronic and thermal Energies -1070.390576 Eh
Sum of electronic and thermal Enthalpies -1070.389632 Eh
Sum of electronic and thermal Free Energies -1070.446695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5650 -1.0245 0.0005 2.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1946 -83.9366 -107.9904 5.1323 0.0001 -0.0044

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