GENERAL INFO

Title: 000028162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 4 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: -1979.33301111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0331 0.6845 2.8593 4.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5979 -199.6519 -200.6059 11.8126 -25.1709 -16.9404

JOB |

Energies

Energy Value Units
SCF Done: -1979.33305117 Eh
Zero-point correction 0.403710 Eh
Thermal correction to Energy 0.434672 Eh
Thermal correction to Enthalpy 0.435617 Eh
Thermal correction to Gibbs Free Energy 0.339557 Eh
Sum of electronic and zero-point Energies -1978.929341 Eh
Sum of electronic and thermal Energies -1978.898379 Eh
Sum of electronic and thermal Enthalpies -1978.897435 Eh
Sum of electronic and thermal Free Energies -1978.993494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9197 0.2518 -3.0425 4.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4040 -184.0674 -210.7092 -21.8545 -15.8970 16.0582

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