GENERAL INFO

Title: 000055165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 1 N 3 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: -1475.81726734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5755 -4.7052 -3.3401 5.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2984 -164.9171 -150.2119 19.1329 -8.0897 -0.0790

JOB |

Energies

Energy Value Units
SCF Done: -1475.81726186 Eh
Zero-point correction 0.421886 Eh
Thermal correction to Energy 0.447210 Eh
Thermal correction to Enthalpy 0.448154 Eh
Thermal correction to Gibbs Free Energy 0.362280 Eh
Sum of electronic and zero-point Energies -1475.395376 Eh
Sum of electronic and thermal Energies -1475.370052 Eh
Sum of electronic and thermal Enthalpies -1475.369108 Eh
Sum of electronic and thermal Free Energies -1475.454982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0267 3.6313 -3.6646 5.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6700 -148.7568 -150.8147 18.9831 6.0003 1.9596

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