GENERAL INFO

Title: 000005706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 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: -982.066141516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0228 0.7268 1.8467 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0194 -91.0178 -91.8149 7.3385 5.5727 -4.7089

JOB |

Energies

Energy Value Units
SCF Done: -982.066150515 Eh
Zero-point correction 0.272251 Eh
Thermal correction to Energy 0.287759 Eh
Thermal correction to Enthalpy 0.288704 Eh
Thermal correction to Gibbs Free Energy 0.227246 Eh
Sum of electronic and zero-point Energies -981.793899 Eh
Sum of electronic and thermal Energies -981.778391 Eh
Sum of electronic and thermal Enthalpies -981.777447 Eh
Sum of electronic and thermal Free Energies -981.838905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2269 0.7501 1.5834 2.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9431 -90.9564 -90.5230 7.2281 2.9355 -3.6487

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