GENERAL INFO

Title: 000194702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1109.89150775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2866 -1.0610 1.5283 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1262 -99.7220 -105.8217 10.0414 -5.4271 6.3886

JOB |

Energies

Energy Value Units
SCF Done: -1109.89153158 Eh
Zero-point correction 0.236532 Eh
Thermal correction to Energy 0.250911 Eh
Thermal correction to Enthalpy 0.251855 Eh
Thermal correction to Gibbs Free Energy 0.193615 Eh
Sum of electronic and zero-point Energies -1109.654999 Eh
Sum of electronic and thermal Energies -1109.640621 Eh
Sum of electronic and thermal Enthalpies -1109.639677 Eh
Sum of electronic and thermal Free Energies -1109.697916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9444 -1.0110 1.7896 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3028 -94.5335 -106.9134 5.6302 -8.0279 2.8247

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