GENERAL INFO

Title: 000201931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 Cl 1 N 7 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: -1656.50222206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7381 2.1089 -1.1387 6.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7800 -154.6335 -175.4976 10.2168 -7.3961 -5.0356

JOB |

Energies

Energy Value Units
SCF Done: -1656.50217982 Eh
Zero-point correction 0.442325 Eh
Thermal correction to Energy 0.468442 Eh
Thermal correction to Enthalpy 0.469386 Eh
Thermal correction to Gibbs Free Energy 0.380726 Eh
Sum of electronic and zero-point Energies -1656.059855 Eh
Sum of electronic and thermal Energies -1656.033738 Eh
Sum of electronic and thermal Enthalpies -1656.032794 Eh
Sum of electronic and thermal Free Energies -1656.121454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6130 2.6578 -0.3214 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1118 -152.6501 -176.2238 9.9337 -3.2424 3.0957

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