GENERAL INFO

Title: 000110114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 1 N 6 O 4
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: -1939.42332544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9771 -8.3413 8.3045 19.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7649 -169.5417 -210.1501 2.2285 -24.8921 12.2111

JOB |

Energies

Energy Value Units
SCF Done: -1939.42330012 Eh
Zero-point correction 0.423011 Eh
Thermal correction to Energy 0.456127 Eh
Thermal correction to Enthalpy 0.457071 Eh
Thermal correction to Gibbs Free Energy 0.347169 Eh
Sum of electronic and zero-point Energies -1939.000289 Eh
Sum of electronic and thermal Energies -1938.967173 Eh
Sum of electronic and thermal Enthalpies -1938.966229 Eh
Sum of electronic and thermal Free Energies -1939.076131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0375 -7.7403 -6.7681 19.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8709 -179.7555 -200.3530 -21.4339 -18.7874 -22.1030

Report data Creative Commons License
This HTML file Creative Commons License