GENERAL INFO

Title: 000189335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -979.654107695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0478 1.0783 -0.6201 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4859 -91.6556 -90.0529 4.1911 1.0510 -3.0979

JOB |

Energies

Energy Value Units
SCF Done: -979.654058976 Eh
Zero-point correction 0.228542 Eh
Thermal correction to Energy 0.241547 Eh
Thermal correction to Enthalpy 0.242491 Eh
Thermal correction to Gibbs Free Energy 0.188384 Eh
Sum of electronic and zero-point Energies -979.425517 Eh
Sum of electronic and thermal Energies -979.412512 Eh
Sum of electronic and thermal Enthalpies -979.411568 Eh
Sum of electronic and thermal Free Energies -979.465675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1138 -1.2297 -0.1554 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8617 -88.1723 -92.5205 4.1019 -2.6430 2.6943

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