GENERAL INFO

Title: 000021815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14095
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: -1382.46343346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7171 -2.9133 -1.5152 3.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4400 -145.6750 -147.6266 3.6976 -3.6893 -0.3130

JOB |

Energies

Energy Value Units
SCF Done: -1382.46349080 Eh
Zero-point correction 0.401511 Eh
Thermal correction to Energy 0.424264 Eh
Thermal correction to Enthalpy 0.425208 Eh
Thermal correction to Gibbs Free Energy 0.347454 Eh
Sum of electronic and zero-point Energies -1382.061980 Eh
Sum of electronic and thermal Energies -1382.039227 Eh
Sum of electronic and thermal Enthalpies -1382.038282 Eh
Sum of electronic and thermal Free Energies -1382.116037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5804 -2.9863 1.5210 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6700 -145.0004 -147.7237 -3.5836 -3.3493 -0.0475

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