GENERAL INFO

Title: 000154261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1903.91997925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9694 -2.8498 -3.1363 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4346 -192.2010 -179.0540 1.6322 3.6986 6.2576

JOB |

Energies

Energy Value Units
SCF Done: -1903.91988278 Eh
Zero-point correction 0.466100 Eh
Thermal correction to Energy 0.499261 Eh
Thermal correction to Enthalpy 0.500205 Eh
Thermal correction to Gibbs Free Energy 0.398330 Eh
Sum of electronic and zero-point Energies -1903.453783 Eh
Sum of electronic and thermal Energies -1903.420622 Eh
Sum of electronic and thermal Enthalpies -1903.419678 Eh
Sum of electronic and thermal Free Energies -1903.521553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7900 -4.2827 0.8069 5.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9153 -176.4002 -194.1141 2.8303 1.3271 3.0272

Report data Creative Commons License
This HTML file Creative Commons License