GENERAL INFO

Title: 000202464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1366.42400028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1888 -0.1763 0.6231 4.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7872 -144.2802 -138.2335 -9.9579 13.5190 0.3309

JOB |

Energies

Energy Value Units
SCF Done: -1366.42391183 Eh
Zero-point correction 0.411266 Eh
Thermal correction to Energy 0.435187 Eh
Thermal correction to Enthalpy 0.436132 Eh
Thermal correction to Gibbs Free Energy 0.352725 Eh
Sum of electronic and zero-point Energies -1366.012646 Eh
Sum of electronic and thermal Energies -1365.988724 Eh
Sum of electronic and thermal Enthalpies -1365.987780 Eh
Sum of electronic and thermal Free Energies -1366.071187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2257 0.1947 0.2656 4.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5531 -143.1483 -137.0923 -11.7844 -9.1958 2.4682

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