GENERAL INFO

Title: 000250935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClN2
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: -1266.86584522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4016 1.5480 0.7879 4.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2078 -119.7571 -125.7148 4.7891 -2.2082 -2.0153

JOB |

Energies

Energy Value Units
SCF Done: -1266.86579283 Eh
Zero-point correction 0.348113 Eh
Thermal correction to Energy 0.367513 Eh
Thermal correction to Enthalpy 0.368458 Eh
Thermal correction to Gibbs Free Energy 0.296247 Eh
Sum of electronic and zero-point Energies -1266.517680 Eh
Sum of electronic and thermal Energies -1266.498279 Eh
Sum of electronic and thermal Enthalpies -1266.497335 Eh
Sum of electronic and thermal Free Energies -1266.569546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4240 1.3779 0.9621 4.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3008 -118.8336 -126.0896 3.8315 -2.0358 -0.9445

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