GENERAL INFO

Title: 000028737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1683.94471689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1915 1.2206 -2.1688 4.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9114 -161.0095 -173.0810 3.8234 16.2595 0.7974

JOB |

Energies

Energy Value Units
SCF Done: -1683.94475724 Eh
Zero-point correction 0.423034 Eh
Thermal correction to Energy 0.451070 Eh
Thermal correction to Enthalpy 0.452014 Eh
Thermal correction to Gibbs Free Energy 0.361782 Eh
Sum of electronic and zero-point Energies -1683.521724 Eh
Sum of electronic and thermal Energies -1683.493687 Eh
Sum of electronic and thermal Enthalpies -1683.492743 Eh
Sum of electronic and thermal Free Energies -1683.582975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2940 -1.1343 -2.0093 4.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9858 -160.5105 -174.5991 3.4220 -14.9346 0.2164

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