GENERAL INFO

Title: 000152492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 3 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: -1787.86829572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5270 0.8280 -0.8282 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7645 -115.5881 -102.2253 -16.1061 9.8182 -3.0243

JOB |

Energies

Energy Value Units
SCF Done: -1787.86818795 Eh
Zero-point correction 0.259600 Eh
Thermal correction to Energy 0.275722 Eh
Thermal correction to Enthalpy 0.276666 Eh
Thermal correction to Gibbs Free Energy 0.211936 Eh
Sum of electronic and zero-point Energies -1787.608588 Eh
Sum of electronic and thermal Energies -1787.592466 Eh
Sum of electronic and thermal Enthalpies -1787.591522 Eh
Sum of electronic and thermal Free Energies -1787.656252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -0.4500 0.8071 1.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8765 -109.9449 -100.6115 15.4087 -9.7210 -4.8436

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