GENERAL INFO

Title: 000049530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2
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: -1304.96106607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9904 -3.0640 0.5918 3.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3591 -143.4209 -140.2063 1.3881 5.0029 3.3966

JOB |

Energies

Energy Value Units
SCF Done: -1304.96095159 Eh
Zero-point correction 0.355398 Eh
Thermal correction to Energy 0.373649 Eh
Thermal correction to Enthalpy 0.374593 Eh
Thermal correction to Gibbs Free Energy 0.308945 Eh
Sum of electronic and zero-point Energies -1304.605554 Eh
Sum of electronic and thermal Energies -1304.587303 Eh
Sum of electronic and thermal Enthalpies -1304.586359 Eh
Sum of electronic and thermal Free Energies -1304.652007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0031 2.1564 0.1937 3.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4188 -140.7525 -139.3027 -5.2699 -5.9128 -0.6254

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