GENERAL INFO

Title: 000035226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 Cl 6 N 3 O 3
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: -4189.37549564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1666 -1.8557 1.0925 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1472 -256.6251 -259.4489 -1.2015 -8.0684 -5.9257

JOB |

Energies

Energy Value Units
SCF Done: -4189.37552532 Eh
Zero-point correction 0.421231 Eh
Thermal correction to Energy 0.459226 Eh
Thermal correction to Enthalpy 0.460170 Eh
Thermal correction to Gibbs Free Energy 0.342109 Eh
Sum of electronic and zero-point Energies -4188.954294 Eh
Sum of electronic and thermal Energies -4188.916299 Eh
Sum of electronic and thermal Enthalpies -4188.915355 Eh
Sum of electronic and thermal Free Energies -4189.033416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3999 -1.7043 1.0655 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.4716 -256.7559 -258.9256 -5.8717 -6.2987 -6.9625

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