GENERAL INFO

Title: 000166359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -2185.33079865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2240 3.7364 -3.1282 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.0782 -173.3941 -178.4742 17.9820 -14.5102 -5.7826

JOB |

Energies

Energy Value Units
SCF Done: -2185.33077344 Eh
Zero-point correction 0.265528 Eh
Thermal correction to Energy 0.290636 Eh
Thermal correction to Enthalpy 0.291580 Eh
Thermal correction to Gibbs Free Energy 0.205604 Eh
Sum of electronic and zero-point Energies -2185.065246 Eh
Sum of electronic and thermal Energies -2185.040138 Eh
Sum of electronic and thermal Enthalpies -2185.039193 Eh
Sum of electronic and thermal Free Energies -2185.125169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1561 3.0682 -3.8427 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.4608 -177.5292 -173.6225 -11.2192 20.3119 -6.3050

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