GENERAL INFO

Title: 000108302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Cl 1 N 2 O 3
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: -1572.04394034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1030 5.9293 -3.3966 6.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3823 -171.8858 -156.1344 -29.8963 9.5316 2.8868

JOB |

Energies

Energy Value Units
SCF Done: -1572.04381935 Eh
Zero-point correction 0.439363 Eh
Thermal correction to Energy 0.464833 Eh
Thermal correction to Enthalpy 0.465777 Eh
Thermal correction to Gibbs Free Energy 0.380096 Eh
Sum of electronic and zero-point Energies -1571.604456 Eh
Sum of electronic and thermal Energies -1571.578986 Eh
Sum of electronic and thermal Enthalpies -1571.578042 Eh
Sum of electronic and thermal Free Energies -1571.663723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4212 6.1462 -2.9574 6.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9851 -170.1023 -156.0935 -30.9381 8.8519 2.2219

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