GENERAL INFO

Title: 000148286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1605.03224599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3097 -0.4421 -1.4610 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4212 -163.5637 -160.2371 -6.0274 -1.6869 5.8059

JOB |

Energies

Energy Value Units
SCF Done: -1605.03230187 Eh
Zero-point correction 0.420029 Eh
Thermal correction to Energy 0.447198 Eh
Thermal correction to Enthalpy 0.448143 Eh
Thermal correction to Gibbs Free Energy 0.359368 Eh
Sum of electronic and zero-point Energies -1604.612273 Eh
Sum of electronic and thermal Energies -1604.585103 Eh
Sum of electronic and thermal Enthalpies -1604.584159 Eh
Sum of electronic and thermal Free Energies -1604.672934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0446 -1.8251 -1.3193 5.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3677 -161.7515 -165.5515 -11.8676 -0.0632 4.0746

Report data Creative Commons License
This HTML file Creative Commons License