GENERAL INFO

Title: 000028868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 Cl 1 N 3 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: -2003.48746169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1164 0.3848 0.6412 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8239 -190.8124 -204.9615 12.5620 3.8682 16.8973

JOB |

Energies

Energy Value Units
SCF Done: -2003.48746740 Eh
Zero-point correction 0.447682 Eh
Thermal correction to Energy 0.480735 Eh
Thermal correction to Enthalpy 0.481679 Eh
Thermal correction to Gibbs Free Energy 0.380946 Eh
Sum of electronic and zero-point Energies -2003.039785 Eh
Sum of electronic and thermal Energies -2003.006732 Eh
Sum of electronic and thermal Enthalpies -2003.005788 Eh
Sum of electronic and thermal Free Energies -2003.106521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0677 -0.3924 -0.7166 1.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0176 -192.2510 -204.5899 -12.9645 -2.9187 16.4396

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