GENERAL INFO

Title: 000042421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 O 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: -1360.66093053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6803 -0.5344 -0.2175 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0922 -131.9408 -135.9021 4.9221 -1.9182 3.4353

JOB |

Energies

Energy Value Units
SCF Done: -1360.66091760 Eh
Zero-point correction 0.315016 Eh
Thermal correction to Energy 0.335654 Eh
Thermal correction to Enthalpy 0.336598 Eh
Thermal correction to Gibbs Free Energy 0.263464 Eh
Sum of electronic and zero-point Energies -1360.345902 Eh
Sum of electronic and thermal Energies -1360.325264 Eh
Sum of electronic and thermal Enthalpies -1360.324319 Eh
Sum of electronic and thermal Free Energies -1360.397453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6940 -0.4444 0.2516 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8720 -131.6623 -135.6640 -5.0025 -2.1057 -3.5004

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