GENERAL INFO

Title: 000007093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3093
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: -903.571981486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3315 -2.4829 -0.5386 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3720 -76.2767 -82.1286 7.7562 0.2368 2.4931

JOB |

Energies

Energy Value Units
SCF Done: -903.571941251 Eh
Zero-point correction 0.218038 Eh
Thermal correction to Energy 0.230390 Eh
Thermal correction to Enthalpy 0.231334 Eh
Thermal correction to Gibbs Free Energy 0.177984 Eh
Sum of electronic and zero-point Energies -903.353903 Eh
Sum of electronic and thermal Energies -903.341551 Eh
Sum of electronic and thermal Enthalpies -903.340607 Eh
Sum of electronic and thermal Free Energies -903.393957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8803 2.3423 0.5502 2.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3629 -73.3266 -82.0849 -3.5829 0.6154 2.6070

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