GENERAL INFO

Title: 000019183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1861.57411298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 -1.0377 1.9066 2.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4512 -127.3320 -103.6187 -3.0135 1.3961 4.8072

JOB |

Energies

Energy Value Units
SCF Done: -1861.57412987 Eh
Zero-point correction 0.226911 Eh
Thermal correction to Energy 0.243171 Eh
Thermal correction to Enthalpy 0.244115 Eh
Thermal correction to Gibbs Free Energy 0.178366 Eh
Sum of electronic and zero-point Energies -1861.347219 Eh
Sum of electronic and thermal Energies -1861.330959 Eh
Sum of electronic and thermal Enthalpies -1861.330015 Eh
Sum of electronic and thermal Free Energies -1861.395764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0637 -1.4457 1.6226 2.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7615 -127.5365 -102.1006 -3.3203 1.4308 -1.3575

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