GENERAL INFO

Title: 000285545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27Cl2N7
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: -2194.18367383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1108 -6.0165 -0.6953 6.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0887 -182.2866 -209.0047 5.4038 10.5394 1.8139

JOB |

Energies

Energy Value Units
SCF Done: -2194.18363124 Eh
Zero-point correction 0.467215 Eh
Thermal correction to Energy 0.499335 Eh
Thermal correction to Enthalpy 0.500279 Eh
Thermal correction to Gibbs Free Energy 0.399623 Eh
Sum of electronic and zero-point Energies -2193.716416 Eh
Sum of electronic and thermal Energies -2193.684296 Eh
Sum of electronic and thermal Enthalpies -2193.683352 Eh
Sum of electronic and thermal Free Energies -2193.784008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9022 -3.3558 0.5153 6.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1422 -174.5726 -210.8460 12.5308 0.0310 -0.8515

Report data Creative Commons License
This HTML file Creative Commons License