GENERAL INFO

Title: 000085500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 5 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: -1579.30386145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2001 3.2123 0.5924 10.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8707 -161.3197 -158.9917 30.4032 -0.5975 -1.9222

JOB |

Energies

Energy Value Units
SCF Done: -1579.30391346 Eh
Zero-point correction 0.332089 Eh
Thermal correction to Energy 0.357532 Eh
Thermal correction to Enthalpy 0.358476 Eh
Thermal correction to Gibbs Free Energy 0.272577 Eh
Sum of electronic and zero-point Energies -1578.971824 Eh
Sum of electronic and thermal Energies -1578.946381 Eh
Sum of electronic and thermal Enthalpies -1578.945437 Eh
Sum of electronic and thermal Free Energies -1579.031337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1290 3.4291 -0.5963 10.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5090 -160.9977 -159.0881 -27.6122 1.6448 2.2352

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