GENERAL INFO

Title: 000083322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 2 N 5 O 2
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: -1999.41449545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8592 4.2456 2.1420 11.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5744 -167.6991 -172.2540 24.5549 18.7921 -5.8070

JOB |

Energies

Energy Value Units
SCF Done: -1999.41450233 Eh
Zero-point correction 0.294832 Eh
Thermal correction to Energy 0.319911 Eh
Thermal correction to Enthalpy 0.320855 Eh
Thermal correction to Gibbs Free Energy 0.235372 Eh
Sum of electronic and zero-point Energies -1999.119671 Eh
Sum of electronic and thermal Energies -1999.094591 Eh
Sum of electronic and thermal Enthalpies -1999.093647 Eh
Sum of electronic and thermal Free Energies -1999.179130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9354 -4.3188 1.5140 11.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4868 -175.0459 -165.3606 -30.9727 11.1270 1.8252

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