GENERAL INFO

Title: 000196430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 Cl 1 N 6 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: -1753.91654066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7316 -2.8282 3.8293 7.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1536 -177.9069 -190.6878 -4.9789 -22.8263 -8.8281

JOB |

Energies

Energy Value Units
SCF Done: -1753.91654175 Eh
Zero-point correction 0.472820 Eh
Thermal correction to Energy 0.505052 Eh
Thermal correction to Enthalpy 0.505996 Eh
Thermal correction to Gibbs Free Energy 0.405734 Eh
Sum of electronic and zero-point Energies -1753.443722 Eh
Sum of electronic and thermal Energies -1753.411489 Eh
Sum of electronic and thermal Enthalpies -1753.410545 Eh
Sum of electronic and thermal Free Energies -1753.510808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8127 -3.1147 3.4687 7.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2717 -172.3083 -200.0659 7.1782 -15.2554 -5.1133

Report data Creative Commons License
This HTML file Creative Commons License