GENERAL INFO

Title: 000160933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 2 N 2 O 7
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: -2135.68785404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5110 -1.0391 5.6777 5.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8026 -161.6795 -170.2327 7.7138 4.1596 7.4410

JOB |

Energies

Energy Value Units
SCF Done: -2135.68781133 Eh
Zero-point correction 0.300048 Eh
Thermal correction to Energy 0.326714 Eh
Thermal correction to Enthalpy 0.327659 Eh
Thermal correction to Gibbs Free Energy 0.236350 Eh
Sum of electronic and zero-point Energies -2135.387763 Eh
Sum of electronic and thermal Energies -2135.361097 Eh
Sum of electronic and thermal Enthalpies -2135.360153 Eh
Sum of electronic and thermal Free Energies -2135.451461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8069 0.2821 5.6798 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5965 -158.1396 -172.2434 -2.0689 1.0103 6.4409

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