GENERAL INFO

Title: 000041745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 Cl 4 N 1 O 6
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: -3348.59325857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5810 -0.7912 0.6472 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1565 -233.5297 -239.1524 -9.0733 19.2465 1.3139

JOB |

Energies

Energy Value Units
SCF Done: -3348.59314160 Eh
Zero-point correction 0.435741 Eh
Thermal correction to Energy 0.472290 Eh
Thermal correction to Enthalpy 0.473234 Eh
Thermal correction to Gibbs Free Energy 0.360584 Eh
Sum of electronic and zero-point Energies -3348.157400 Eh
Sum of electronic and thermal Energies -3348.120852 Eh
Sum of electronic and thermal Enthalpies -3348.119908 Eh
Sum of electronic and thermal Free Energies -3348.232558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5430 0.9596 -0.4091 1.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6939 -234.6282 -242.4708 14.2236 -18.5131 4.7635

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