GENERAL INFO

Title: 000285320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2
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: -957.661371985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8542 1.4720 1.1785 4.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0173 -74.5955 -87.1956 5.2329 2.4308 3.0730

JOB |

Energies

Energy Value Units
SCF Done: -957.661356347 Eh
Zero-point correction 0.213283 Eh
Thermal correction to Energy 0.225397 Eh
Thermal correction to Enthalpy 0.226341 Eh
Thermal correction to Gibbs Free Energy 0.174321 Eh
Sum of electronic and zero-point Energies -957.448073 Eh
Sum of electronic and thermal Energies -957.435960 Eh
Sum of electronic and thermal Enthalpies -957.435015 Eh
Sum of electronic and thermal Free Energies -957.487036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0709 1.3496 -0.1424 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4026 -72.8394 -87.5959 -3.7870 0.3449 0.3202

Report data Creative Commons License
This HTML file Creative Commons License