GENERAL INFO

Title: 000182112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 3 N 2 O 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: -1914.65964063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3683 -0.8934 -2.9035 4.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6424 -113.8176 -109.7097 -5.6025 -5.8723 1.4395

JOB |

Energies

Energy Value Units
SCF Done: -1914.65966492 Eh
Zero-point correction 0.211977 Eh
Thermal correction to Energy 0.229131 Eh
Thermal correction to Enthalpy 0.230075 Eh
Thermal correction to Gibbs Free Energy 0.163084 Eh
Sum of electronic and zero-point Energies -1914.447688 Eh
Sum of electronic and thermal Energies -1914.430534 Eh
Sum of electronic and thermal Enthalpies -1914.429590 Eh
Sum of electronic and thermal Free Energies -1914.496581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3863 -0.3174 3.0007 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1954 -113.6935 -109.2861 2.6278 7.0567 1.6229

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