GENERAL INFO

Title: 000113030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 2 N 5 O 4
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: -2305.58803067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5649 1.4328 0.4105 15.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7897 -184.4053 -202.3292 16.7423 -19.2865 -2.7665

JOB |

Energies

Energy Value Units
SCF Done: -2305.58804673 Eh
Zero-point correction 0.394501 Eh
Thermal correction to Energy 0.425791 Eh
Thermal correction to Enthalpy 0.426735 Eh
Thermal correction to Gibbs Free Energy 0.326188 Eh
Sum of electronic and zero-point Energies -2305.193546 Eh
Sum of electronic and thermal Energies -2305.162256 Eh
Sum of electronic and thermal Enthalpies -2305.161312 Eh
Sum of electronic and thermal Free Energies -2305.261858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5544 1.0702 1.1833 15.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3968 -188.6565 -198.7398 24.9603 -4.5081 7.8200

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