GENERAL INFO

Title: 000114386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 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: -1404.48514352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 0.7537 0.5831 0.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6756 -142.9573 -150.0002 -9.3102 -14.4151 0.9531

JOB |

Energies

Energy Value Units
SCF Done: -1404.48506639 Eh
Zero-point correction 0.415138 Eh
Thermal correction to Energy 0.438843 Eh
Thermal correction to Enthalpy 0.439788 Eh
Thermal correction to Gibbs Free Energy 0.360936 Eh
Sum of electronic and zero-point Energies -1404.069928 Eh
Sum of electronic and thermal Energies -1404.046223 Eh
Sum of electronic and thermal Enthalpies -1404.045279 Eh
Sum of electronic and thermal Free Energies -1404.124131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1794 -0.7673 0.5413 0.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3223 -141.6618 -147.5403 -8.9889 13.5376 -2.5192

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