GENERAL INFO

Title: 000112816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 5 O 3
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: -1771.14671153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4972 -2.2401 -1.9690 6.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7973 -184.7698 -192.5395 14.4001 2.4546 -3.1655

JOB |

Energies

Energy Value Units
SCF Done: -1771.14671376 Eh
Zero-point correction 0.399488 Eh
Thermal correction to Energy 0.429248 Eh
Thermal correction to Enthalpy 0.430192 Eh
Thermal correction to Gibbs Free Energy 0.334779 Eh
Sum of electronic and zero-point Energies -1770.747226 Eh
Sum of electronic and thermal Energies -1770.717466 Eh
Sum of electronic and thermal Enthalpies -1770.716522 Eh
Sum of electronic and thermal Free Energies -1770.811935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1522 -5.3268 0.8943 6.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9407 -158.9827 -189.8366 -29.4937 -1.2348 7.9060

Report data Creative Commons License
This HTML file Creative Commons License