GENERAL INFO

Title: 000068884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 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: -2060.48500285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0155 0.5438 -0.2605 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9945 -218.3038 -203.5561 -1.8110 -28.6373 -1.8749

JOB |

Energies

Energy Value Units
SCF Done: -2060.48500726 Eh
Zero-point correction 0.433855 Eh
Thermal correction to Energy 0.467237 Eh
Thermal correction to Enthalpy 0.468181 Eh
Thermal correction to Gibbs Free Energy 0.361174 Eh
Sum of electronic and zero-point Energies -2060.051152 Eh
Sum of electronic and thermal Energies -2060.017770 Eh
Sum of electronic and thermal Enthalpies -2060.016826 Eh
Sum of electronic and thermal Free Energies -2060.123833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9280 -1.0885 0.2222 5.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2543 -217.3627 -203.8579 -1.0526 28.4253 -6.3718

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