GENERAL INFO

Title: 000294163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15ClN2O
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: -919.877503524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9579 1.4876 1.2391 2.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4828 -78.9636 -74.2945 -9.2699 -3.2325 -0.2053

JOB |

Energies

Energy Value Units
SCF Done: -919.877497934 Eh
Zero-point correction 0.219018 Eh
Thermal correction to Energy 0.232914 Eh
Thermal correction to Enthalpy 0.233859 Eh
Thermal correction to Gibbs Free Energy 0.177135 Eh
Sum of electronic and zero-point Energies -919.658480 Eh
Sum of electronic and thermal Energies -919.644583 Eh
Sum of electronic and thermal Enthalpies -919.643639 Eh
Sum of electronic and thermal Free Energies -919.700363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7471 1.8625 -0.7995 2.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9533 -77.1139 -74.5830 10.7274 -0.6536 -1.3018

Report data Creative Commons License
This HTML file Creative Commons License