GENERAL INFO

Title: 000115825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1901.46531636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0152 5.9931 1.0781 10.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9726 -211.6063 -189.1738 -16.9623 -10.8075 -2.0955

JOB |

Energies

Energy Value Units
SCF Done: -1901.46536624 Eh
Zero-point correction 0.418411 Eh
Thermal correction to Energy 0.450762 Eh
Thermal correction to Enthalpy 0.451706 Eh
Thermal correction to Gibbs Free Energy 0.348983 Eh
Sum of electronic and zero-point Energies -1901.046955 Eh
Sum of electronic and thermal Energies -1901.014604 Eh
Sum of electronic and thermal Enthalpies -1901.013660 Eh
Sum of electronic and thermal Free Energies -1901.116383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5008 -5.3721 -0.4386 10.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8066 -212.9546 -189.5725 -25.5702 5.5356 -3.9873

Report data Creative Commons License
This HTML file Creative Commons License