GENERAL INFO

Title: 000022009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1111.10860775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2175 5.7467 0.4143 6.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4016 -99.6153 -110.9260 6.0471 2.6611 0.0787

JOB |

Energies

Energy Value Units
SCF Done: -1111.10866671 Eh
Zero-point correction 0.259675 Eh
Thermal correction to Energy 0.274279 Eh
Thermal correction to Enthalpy 0.275223 Eh
Thermal correction to Gibbs Free Energy 0.218367 Eh
Sum of electronic and zero-point Energies -1110.848992 Eh
Sum of electronic and thermal Energies -1110.834388 Eh
Sum of electronic and thermal Enthalpies -1110.833444 Eh
Sum of electronic and thermal Free Energies -1110.890300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9930 5.3907 0.3048 6.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5908 -96.0213 -110.9101 5.5331 2.5778 0.2894

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