GENERAL INFO

Title: 000133851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 12 Cl 2 N 4 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: -2396.89109481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9800 0.6628 -1.1810 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2645 -197.7771 -189.4337 19.6414 31.0109 -7.2253

JOB |

Energies

Energy Value Units
SCF Done: -2396.89116056 Eh
Zero-point correction 0.307427 Eh
Thermal correction to Energy 0.334873 Eh
Thermal correction to Enthalpy 0.335817 Eh
Thermal correction to Gibbs Free Energy 0.247299 Eh
Sum of electronic and zero-point Energies -2396.583733 Eh
Sum of electronic and thermal Energies -2396.556288 Eh
Sum of electronic and thermal Enthalpies -2396.555344 Eh
Sum of electronic and thermal Free Energies -2396.643862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8046 0.1276 -1.6828 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6474 -205.5537 -184.2777 37.4389 -2.3180 -7.8584

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