GENERAL INFO

Title: 000043982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 Cl 1 N 2 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: -1498.02308354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8934 -1.5803 0.3160 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1830 -178.5501 -147.9147 -12.1230 0.5119 -2.6193

JOB |

Energies

Energy Value Units
SCF Done: -1498.02313353 Eh
Zero-point correction 0.457199 Eh
Thermal correction to Energy 0.481963 Eh
Thermal correction to Enthalpy 0.482907 Eh
Thermal correction to Gibbs Free Energy 0.400252 Eh
Sum of electronic and zero-point Energies -1497.565934 Eh
Sum of electronic and thermal Energies -1497.541170 Eh
Sum of electronic and thermal Enthalpies -1497.540226 Eh
Sum of electronic and thermal Free Energies -1497.622882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 -1.6117 0.3141 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4011 -178.9534 -147.9043 -11.7196 0.4928 -2.5971

Report data Creative Commons License
This HTML file Creative Commons License