GENERAL INFO

Title: 000045844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1344.16544028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5365 -0.1922 1.6919 1.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3115 -134.8663 -139.7239 1.9983 1.6358 -3.4319

JOB |

Energies

Energy Value Units
SCF Done: -1344.16537947 Eh
Zero-point correction 0.382957 Eh
Thermal correction to Energy 0.403112 Eh
Thermal correction to Enthalpy 0.404056 Eh
Thermal correction to Gibbs Free Energy 0.332895 Eh
Sum of electronic and zero-point Energies -1343.782422 Eh
Sum of electronic and thermal Energies -1343.762267 Eh
Sum of electronic and thermal Enthalpies -1343.761323 Eh
Sum of electronic and thermal Free Energies -1343.832485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7212 -0.1934 -1.6220 1.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5585 -135.4539 -139.4264 -2.0424 1.4614 3.8265

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