GENERAL INFO

Title: 000055026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 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: -957.634448727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9177 0.7322 -1.4789 4.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7558 -83.3419 -79.8753 -0.8617 -0.1620 -1.4226

JOB |

Energies

Energy Value Units
SCF Done: -957.634455288 Eh
Zero-point correction 0.211525 Eh
Thermal correction to Energy 0.223953 Eh
Thermal correction to Enthalpy 0.224898 Eh
Thermal correction to Gibbs Free Energy 0.171462 Eh
Sum of electronic and zero-point Energies -957.422930 Eh
Sum of electronic and thermal Energies -957.410502 Eh
Sum of electronic and thermal Enthalpies -957.409558 Eh
Sum of electronic and thermal Free Energies -957.462993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9243 0.8664 1.3848 4.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4912 -82.6907 -80.5106 0.6703 -1.2785 2.0682

Report data Creative Commons License
This HTML file Creative Commons License