GENERAL INFO

Title: 000001987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 1 N 7 O 2
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: -1883.87779552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3034 2.3901 -3.7553 5.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6677 -183.6428 -213.8663 2.1535 -10.9496 -7.3401

JOB |

Energies

Energy Value Units
SCF Done: -1883.87770360 Eh
Zero-point correction 0.462617 Eh
Thermal correction to Energy 0.493904 Eh
Thermal correction to Enthalpy 0.494848 Eh
Thermal correction to Gibbs Free Energy 0.393802 Eh
Sum of electronic and zero-point Energies -1883.415086 Eh
Sum of electronic and thermal Energies -1883.383799 Eh
Sum of electronic and thermal Enthalpies -1883.382855 Eh
Sum of electronic and thermal Free Energies -1883.483902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3436 3.8293 2.2277 5.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9238 -207.1921 -184.9128 18.1012 2.4257 -2.8333

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