GENERAL INFO

Title: 000245556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N2O5
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: -2100.83235473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4419 1.2658 1.6545 4.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3342 -146.1498 -178.2550 1.7695 0.5365 10.4995

JOB |

Energies

Energy Value Units
SCF Done: -2100.83234887 Eh
Zero-point correction 0.336861 Eh
Thermal correction to Energy 0.363118 Eh
Thermal correction to Enthalpy 0.364062 Eh
Thermal correction to Gibbs Free Energy 0.273408 Eh
Sum of electronic and zero-point Energies -2100.495488 Eh
Sum of electronic and thermal Energies -2100.469231 Eh
Sum of electronic and thermal Enthalpies -2100.468287 Eh
Sum of electronic and thermal Free Energies -2100.558941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8973 2.8574 -2.1024 4.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3950 -172.0262 -171.2009 -5.6052 -16.6430 3.8198

Report data Creative Commons License
This HTML file Creative Commons License