GENERAL INFO

Title: 000199338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 4 O 2
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: -1602.70491194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4427 2.3093 -1.2093 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2249 -174.9472 -164.9696 -13.9289 3.8730 -7.6881

JOB |

Energies

Energy Value Units
SCF Done: -1602.70487430 Eh
Zero-point correction 0.381065 Eh
Thermal correction to Energy 0.404533 Eh
Thermal correction to Enthalpy 0.405477 Eh
Thermal correction to Gibbs Free Energy 0.324381 Eh
Sum of electronic and zero-point Energies -1602.323810 Eh
Sum of electronic and thermal Energies -1602.300342 Eh
Sum of electronic and thermal Enthalpies -1602.299398 Eh
Sum of electronic and thermal Free Energies -1602.380493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3393 2.5676 1.0561 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9292 -172.0723 -165.9973 15.0191 2.2455 8.4196

Report data Creative Commons License
This HTML file Creative Commons License