GENERAL INFO

Title: 000035616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 N 3 O 1
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: -1735.37081694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -7.4317 0.0034 7.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3234 -155.3778 -136.9642 -0.0031 0.0001 -1.4631

JOB |

Energies

Energy Value Units
SCF Done: -1735.37083805 Eh
Zero-point correction 0.206379 Eh
Thermal correction to Energy 0.223829 Eh
Thermal correction to Enthalpy 0.224773 Eh
Thermal correction to Gibbs Free Energy 0.157954 Eh
Sum of electronic and zero-point Energies -1735.164459 Eh
Sum of electronic and thermal Energies -1735.147009 Eh
Sum of electronic and thermal Enthalpies -1735.146065 Eh
Sum of electronic and thermal Free Energies -1735.212884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.3916 -0.7718 7.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3242 -158.7492 -137.5275 0.0001 0.0005 -3.8247

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