GENERAL INFO

Title: 000093923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 6 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: -2090.95695004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1577 3.3081 1.7979 12.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2554 -207.1874 -193.8619 -5.5366 -15.5722 1.0949

JOB |

Energies

Energy Value Units
SCF Done: -2090.95697536 Eh
Zero-point correction 0.453681 Eh
Thermal correction to Energy 0.489025 Eh
Thermal correction to Enthalpy 0.489970 Eh
Thermal correction to Gibbs Free Energy 0.382412 Eh
Sum of electronic and zero-point Energies -2090.503294 Eh
Sum of electronic and thermal Energies -2090.467950 Eh
Sum of electronic and thermal Enthalpies -2090.467006 Eh
Sum of electronic and thermal Free Energies -2090.574563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0436 -4.0785 0.5515 12.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1136 -197.5677 -202.8568 9.9777 -0.7904 7.2515

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