GENERAL INFO

Title: 000210438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1651.44546728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8256 -2.3611 0.4738 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4349 -168.0182 -182.7999 2.8735 0.7708 1.3424

JOB |

Energies

Energy Value Units
SCF Done: -1651.44531697 Eh
Zero-point correction 0.499838 Eh
Thermal correction to Energy 0.528318 Eh
Thermal correction to Enthalpy 0.529262 Eh
Thermal correction to Gibbs Free Energy 0.435157 Eh
Sum of electronic and zero-point Energies -1650.945479 Eh
Sum of electronic and thermal Energies -1650.916999 Eh
Sum of electronic and thermal Enthalpies -1650.916055 Eh
Sum of electronic and thermal Free Energies -1651.010160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3873 1.3327 2.3309 3.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7808 -181.0702 -171.8687 -0.5838 -5.6802 4.3532

Report data Creative Commons License
This HTML file Creative Commons License