GENERAL INFO

Title: 000154644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 2 N 5 O 5
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: -2415.07992918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1640 10.2070 -3.8715 11.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3050 -243.5426 -206.8873 -4.5279 -5.2117 3.8823

JOB |

Energies

Energy Value Units
SCF Done: -2415.07990758 Eh
Zero-point correction 0.337224 Eh
Thermal correction to Energy 0.367020 Eh
Thermal correction to Enthalpy 0.367964 Eh
Thermal correction to Gibbs Free Energy 0.269088 Eh
Sum of electronic and zero-point Energies -2414.742684 Eh
Sum of electronic and thermal Energies -2414.712888 Eh
Sum of electronic and thermal Enthalpies -2414.711944 Eh
Sum of electronic and thermal Free Energies -2414.810819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7515 10.2865 -3.9748 11.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7926 -250.8041 -206.6816 -3.7546 -4.5640 5.5043

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