GENERAL INFO

Title: 000170154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1303.70347885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1418 -1.1342 -0.6907 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4940 -127.6047 -136.7985 6.5722 -6.2180 1.7923

JOB |

Energies

Energy Value Units
SCF Done: -1303.70347050 Eh
Zero-point correction 0.328197 Eh
Thermal correction to Energy 0.347587 Eh
Thermal correction to Enthalpy 0.348531 Eh
Thermal correction to Gibbs Free Energy 0.279438 Eh
Sum of electronic and zero-point Energies -1303.375274 Eh
Sum of electronic and thermal Energies -1303.355884 Eh
Sum of electronic and thermal Enthalpies -1303.354939 Eh
Sum of electronic and thermal Free Energies -1303.424033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1659 0.8064 -0.9810 3.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6103 -126.7215 -135.8490 5.8954 5.3328 -2.2942

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