GENERAL INFO

Title: 000254394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10ClN3
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: -1276.87708894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4975 3.3842 0.3587 6.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0241 -132.8331 -119.9779 -3.0162 2.1164 1.6903

JOB |

Energies

Energy Value Units
SCF Done: -1276.87711424 Eh
Zero-point correction 0.220607 Eh
Thermal correction to Energy 0.237634 Eh
Thermal correction to Enthalpy 0.238578 Eh
Thermal correction to Gibbs Free Energy 0.174314 Eh
Sum of electronic and zero-point Energies -1276.656507 Eh
Sum of electronic and thermal Energies -1276.639480 Eh
Sum of electronic and thermal Enthalpies -1276.638536 Eh
Sum of electronic and thermal Free Energies -1276.702800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8469 2.7579 -0.1211 6.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1368 -131.5957 -121.7604 3.3725 3.0752 -4.7670

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