GENERAL INFO

Title: 000208726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 3 N 1 O 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: -2015.46364862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0190 -0.3799 -1.1549 3.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1998 -128.1885 -125.5745 -1.8819 -4.8829 -5.8001

JOB |

Energies

Energy Value Units
SCF Done: -2015.46367605 Eh
Zero-point correction 0.296889 Eh
Thermal correction to Energy 0.318459 Eh
Thermal correction to Enthalpy 0.319404 Eh
Thermal correction to Gibbs Free Energy 0.244976 Eh
Sum of electronic and zero-point Energies -2015.166788 Eh
Sum of electronic and thermal Energies -2015.145217 Eh
Sum of electronic and thermal Enthalpies -2015.144273 Eh
Sum of electronic and thermal Free Energies -2015.218700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9674 -0.2067 1.3195 3.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7501 -128.1259 -125.6676 2.4146 -4.7954 5.9858

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