GENERAL INFO

Title: 000288439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClN3
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: -1200.76930892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1840 3.1074 -0.0010 6.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0206 -123.1835 -101.9284 3.9388 0.0154 0.0262

JOB |

Energies

Energy Value Units
SCF Done: -1200.76929924 Eh
Zero-point correction 0.209298 Eh
Thermal correction to Energy 0.222982 Eh
Thermal correction to Enthalpy 0.223926 Eh
Thermal correction to Gibbs Free Energy 0.166902 Eh
Sum of electronic and zero-point Energies -1200.560001 Eh
Sum of electronic and thermal Energies -1200.546318 Eh
Sum of electronic and thermal Enthalpies -1200.545373 Eh
Sum of electronic and thermal Free Energies -1200.602397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4658 2.5787 -0.0002 6.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1560 -122.3844 -101.9288 3.0985 0.0207 0.0396

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