GENERAL INFO

Title: 000116479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 1
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: -903.577122414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9779 -0.5167 0.5249 2.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3448 -76.4961 -82.3280 10.5352 1.1149 -3.2989

JOB |

Energies

Energy Value Units
SCF Done: -903.577175313 Eh
Zero-point correction 0.215907 Eh
Thermal correction to Energy 0.228579 Eh
Thermal correction to Enthalpy 0.229523 Eh
Thermal correction to Gibbs Free Energy 0.176835 Eh
Sum of electronic and zero-point Energies -903.361268 Eh
Sum of electronic and thermal Energies -903.348597 Eh
Sum of electronic and thermal Enthalpies -903.347652 Eh
Sum of electronic and thermal Free Energies -903.400341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0189 0.2783 0.5481 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9935 -73.9440 -82.3534 9.3730 -1.5240 3.1074

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