GENERAL INFO

Title: 000063010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 Cl 2 N 1 O 8
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: -2504.08133538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8031 -0.7737 2.8336 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8769 -203.3952 -223.4929 24.4742 7.5348 -22.7129

JOB |

Energies

Energy Value Units
SCF Done: -2504.08128778 Eh
Zero-point correction 0.456367 Eh
Thermal correction to Energy 0.490004 Eh
Thermal correction to Enthalpy 0.490949 Eh
Thermal correction to Gibbs Free Energy 0.385517 Eh
Sum of electronic and zero-point Energies -2503.624921 Eh
Sum of electronic and thermal Energies -2503.591283 Eh
Sum of electronic and thermal Enthalpies -2503.590339 Eh
Sum of electronic and thermal Free Energies -2503.695771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7380 0.2104 2.9909 4.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8509 -217.8164 -206.9683 26.5580 -0.6590 -22.8216

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