GENERAL INFO

Title: 000212938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClN2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.90202704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3517 -1.3423 0.2240 5.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3236 -115.8702 -114.7735 -0.9771 0.9954 -14.2311

JOB |

Energies

Energy Value Units
SCF Done: -1264.90200029 Eh
Zero-point correction 0.315988 Eh
Thermal correction to Energy 0.334907 Eh
Thermal correction to Enthalpy 0.335851 Eh
Thermal correction to Gibbs Free Energy 0.268450 Eh
Sum of electronic and zero-point Energies -1264.586013 Eh
Sum of electronic and thermal Energies -1264.567093 Eh
Sum of electronic and thermal Enthalpies -1264.566149 Eh
Sum of electronic and thermal Free Energies -1264.633551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6076 -1.0289 0.5439 6.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2829 -101.1367 -129.5330 0.9046 -2.3703 0.0687

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