GENERAL INFO

Title: 000064025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 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: -1470.07544436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 1.4674 2.0495 2.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7595 -140.2369 -147.8620 -6.7312 15.2446 -1.3284

JOB |

Energies

Energy Value Units
SCF Done: -1470.07542292 Eh
Zero-point correction 0.326251 Eh
Thermal correction to Energy 0.348139 Eh
Thermal correction to Enthalpy 0.349083 Eh
Thermal correction to Gibbs Free Energy 0.273338 Eh
Sum of electronic and zero-point Energies -1469.749172 Eh
Sum of electronic and thermal Energies -1469.727284 Eh
Sum of electronic and thermal Enthalpies -1469.726339 Eh
Sum of electronic and thermal Free Energies -1469.802085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 1.7231 -1.9903 2.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3312 -148.7333 -147.1479 8.5720 14.8437 -4.7382

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