GENERAL INFO

Title: 000027278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18618
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: -1070.62015136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2399 -0.5239 0.0000 0.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7176 -90.8987 -108.0690 4.6943 0.0002 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1070.62015882 Eh
Zero-point correction 0.206381 Eh
Thermal correction to Energy 0.220055 Eh
Thermal correction to Enthalpy 0.221000 Eh
Thermal correction to Gibbs Free Energy 0.163767 Eh
Sum of electronic and zero-point Energies -1070.413778 Eh
Sum of electronic and thermal Energies -1070.400103 Eh
Sum of electronic and thermal Enthalpies -1070.399159 Eh
Sum of electronic and thermal Free Energies -1070.456392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2548 -0.5169 0.0000 0.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9486 -90.3887 -108.0689 -4.8176 0.0002 -0.0014

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