GENERAL INFO

Title: 000001791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1610.01958060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4140 5.9508 -1.8028 6.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1760 -173.6487 -168.7816 -2.4624 32.3250 0.7423

JOB |

Energies

Energy Value Units
SCF Done: -1610.01947498 Eh
Zero-point correction 0.439922 Eh
Thermal correction to Energy 0.466835 Eh
Thermal correction to Enthalpy 0.467779 Eh
Thermal correction to Gibbs Free Energy 0.375876 Eh
Sum of electronic and zero-point Energies -1609.579553 Eh
Sum of electronic and thermal Energies -1609.552640 Eh
Sum of electronic and thermal Enthalpies -1609.551696 Eh
Sum of electronic and thermal Free Energies -1609.643599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2139 -5.4009 3.1021 6.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9038 -171.2482 -170.4166 -4.9888 -31.6876 1.4403

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