GENERAL INFO

Title: 000038590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 Cl 1 N 1 O 5
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: -1782.29464169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2286 0.2275 0.3472 4.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5837 -157.2224 -179.0060 1.6258 15.4282 6.2718

JOB |

Energies

Energy Value Units
SCF Done: -1782.29463477 Eh
Zero-point correction 0.464386 Eh
Thermal correction to Energy 0.495461 Eh
Thermal correction to Enthalpy 0.496406 Eh
Thermal correction to Gibbs Free Energy 0.397972 Eh
Sum of electronic and zero-point Energies -1781.830248 Eh
Sum of electronic and thermal Energies -1781.799173 Eh
Sum of electronic and thermal Enthalpies -1781.798229 Eh
Sum of electronic and thermal Free Energies -1781.896663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2030 -0.0457 0.6191 4.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0640 -156.5956 -181.4699 0.1147 15.6246 6.2831

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