GENERAL INFO

Title: 000021710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 2 O 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: -1382.45976080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9486 -2.0115 0.9067 5.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8694 -130.6982 -147.2881 1.1757 4.7089 1.5397

JOB |

Energies

Energy Value Units
SCF Done: -1382.45973346 Eh
Zero-point correction 0.401628 Eh
Thermal correction to Energy 0.424329 Eh
Thermal correction to Enthalpy 0.425273 Eh
Thermal correction to Gibbs Free Energy 0.347826 Eh
Sum of electronic and zero-point Energies -1382.058105 Eh
Sum of electronic and thermal Energies -1382.035405 Eh
Sum of electronic and thermal Enthalpies -1382.034460 Eh
Sum of electronic and thermal Free Energies -1382.111907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9794 1.8997 0.9777 5.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5323 -130.5829 -147.2614 0.4569 -4.3569 -1.7780

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