GENERAL INFO

Title: 000210395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1612.18852903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 1.3121 1.5501 2.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8087 -163.0443 -174.7990 11.2210 -5.5435 4.1923

JOB |

Energies

Energy Value Units
SCF Done: -1612.18845233 Eh
Zero-point correction 0.472633 Eh
Thermal correction to Energy 0.500341 Eh
Thermal correction to Enthalpy 0.501285 Eh
Thermal correction to Gibbs Free Energy 0.407221 Eh
Sum of electronic and zero-point Energies -1611.715819 Eh
Sum of electronic and thermal Energies -1611.688112 Eh
Sum of electronic and thermal Enthalpies -1611.687167 Eh
Sum of electronic and thermal Free Energies -1611.781232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8685 1.3066 -1.4248 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0955 -174.5003 -163.5973 -7.1362 -10.9973 -1.3230

Report data Creative Commons License
This HTML file Creative Commons License