GENERAL INFO

Title: 000262464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClN2O
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: -1036.44010435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7197 1.6241 -0.0441 2.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4148 -101.4204 -92.3933 -4.4139 -4.1460 -1.1451

JOB |

Energies

Energy Value Units
SCF Done: -1036.44001961 Eh
Zero-point correction 0.284267 Eh
Thermal correction to Energy 0.299062 Eh
Thermal correction to Enthalpy 0.300006 Eh
Thermal correction to Gibbs Free Energy 0.240651 Eh
Sum of electronic and zero-point Energies -1036.155753 Eh
Sum of electronic and thermal Energies -1036.140958 Eh
Sum of electronic and thermal Enthalpies -1036.140014 Eh
Sum of electronic and thermal Free Energies -1036.199368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6490 -1.6793 -0.2418 2.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3570 -101.6812 -92.3942 -5.6781 3.5724 0.0691

Report data Creative Commons License
This HTML file Creative Commons License