GENERAL INFO

Title: 000162414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 2 O 4
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: -1685.14564511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5788 1.7470 -0.8353 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6758 -180.7412 -163.3947 24.8003 7.2680 -9.9173

JOB |

Energies

Energy Value Units
SCF Done: -1685.14561076 Eh
Zero-point correction 0.446321 Eh
Thermal correction to Energy 0.474713 Eh
Thermal correction to Enthalpy 0.475657 Eh
Thermal correction to Gibbs Free Energy 0.381895 Eh
Sum of electronic and zero-point Energies -1684.699290 Eh
Sum of electronic and thermal Energies -1684.670898 Eh
Sum of electronic and thermal Enthalpies -1684.669954 Eh
Sum of electronic and thermal Free Energies -1684.763716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5419 -1.3918 -1.3876 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1266 -182.8408 -158.6346 25.6558 3.9154 0.8195

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