GENERAL INFO

Title: 000109056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85583
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: -1787.85690824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 0.1043 -5.6245 5.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3369 -114.1409 -108.0599 -0.0705 0.0452 -0.0863

JOB |

Energies

Energy Value Units
SCF Done: -1787.85688481 Eh
Zero-point correction 0.260558 Eh
Thermal correction to Energy 0.277196 Eh
Thermal correction to Enthalpy 0.278140 Eh
Thermal correction to Gibbs Free Energy 0.211166 Eh
Sum of electronic and zero-point Energies -1787.596327 Eh
Sum of electronic and thermal Energies -1787.579689 Eh
Sum of electronic and thermal Enthalpies -1787.578744 Eh
Sum of electronic and thermal Free Energies -1787.645719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 -0.0244 5.6256 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3534 -114.1257 -103.2850 -0.0362 0.0138 -0.0342

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