GENERAL INFO

Title: 000035077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 N 6
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: -1826.12656165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 -6.4032 0.0030 6.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0233 -138.5108 -152.1643 0.0222 -7.4288 -0.2308

JOB |

Energies

Energy Value Units
SCF Done: -1826.12656043 Eh
Zero-point correction 0.253776 Eh
Thermal correction to Energy 0.273549 Eh
Thermal correction to Enthalpy 0.274493 Eh
Thermal correction to Gibbs Free Energy 0.202954 Eh
Sum of electronic and zero-point Energies -1825.872785 Eh
Sum of electronic and thermal Energies -1825.853012 Eh
Sum of electronic and thermal Enthalpies -1825.852067 Eh
Sum of electronic and thermal Free Energies -1825.923606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 6.4044 -0.0084 6.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9425 -133.0920 -152.2453 0.0523 7.3373 -0.0833

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