GENERAL INFO

Title: 000130581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 2 N 2 O 3
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: -1836.35039829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8613 0.1137 0.4403 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4942 -137.3551 -156.9396 -12.3905 18.3912 1.4637

JOB |

Energies

Energy Value Units
SCF Done: -1836.35041891 Eh
Zero-point correction 0.309851 Eh
Thermal correction to Energy 0.332435 Eh
Thermal correction to Enthalpy 0.333379 Eh
Thermal correction to Gibbs Free Energy 0.254288 Eh
Sum of electronic and zero-point Energies -1836.040568 Eh
Sum of electronic and thermal Energies -1836.017984 Eh
Sum of electronic and thermal Enthalpies -1836.017040 Eh
Sum of electronic and thermal Free Energies -1836.096131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8789 0.2417 0.2896 1.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2643 -139.1671 -153.4592 -4.5524 21.7726 -5.5336

Report data Creative Commons License
This HTML file Creative Commons License