GENERAL INFO

Title: 000176165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1912.37433511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5401 -3.3445 0.4888 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5175 -197.5120 -207.1558 -0.5054 3.9703 0.5967

JOB |

Energies

Energy Value Units
SCF Done: -1912.37426323 Eh
Zero-point correction 0.457403 Eh
Thermal correction to Energy 0.489173 Eh
Thermal correction to Enthalpy 0.490118 Eh
Thermal correction to Gibbs Free Energy 0.388843 Eh
Sum of electronic and zero-point Energies -1911.916860 Eh
Sum of electronic and thermal Energies -1911.885090 Eh
Sum of electronic and thermal Enthalpies -1911.884146 Eh
Sum of electronic and thermal Free Energies -1911.985420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0757 3.6478 0.5155 4.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0388 -197.4411 -206.9588 -0.6434 -4.2422 -0.1042

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