GENERAL INFO

Title: 000152637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 N 3
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: -1545.99426584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 -4.0661 1.1472 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0042 -105.7322 -114.6904 -9.2798 3.7592 -1.3982

JOB |

Energies

Energy Value Units
SCF Done: -1545.99430798 Eh
Zero-point correction 0.184205 Eh
Thermal correction to Energy 0.198928 Eh
Thermal correction to Enthalpy 0.199872 Eh
Thermal correction to Gibbs Free Energy 0.140770 Eh
Sum of electronic and zero-point Energies -1545.810103 Eh
Sum of electronic and thermal Energies -1545.795380 Eh
Sum of electronic and thermal Enthalpies -1545.794436 Eh
Sum of electronic and thermal Free Energies -1545.853538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2481 4.0112 1.3042 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6591 -103.1010 -114.7368 -8.0323 -2.7176 2.0419

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