GENERAL INFO

Title: 000287401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN3O
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: -1237.92701165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3621 -1.8650 0.0741 2.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6938 -137.2892 -113.7246 9.9608 2.7530 6.2668

JOB |

Energies

Energy Value Units
SCF Done: -1237.92698764 Eh
Zero-point correction 0.211214 Eh
Thermal correction to Energy 0.226350 Eh
Thermal correction to Enthalpy 0.227294 Eh
Thermal correction to Gibbs Free Energy 0.167705 Eh
Sum of electronic and zero-point Energies -1237.715773 Eh
Sum of electronic and thermal Energies -1237.700638 Eh
Sum of electronic and thermal Enthalpies -1237.699694 Eh
Sum of electronic and thermal Free Energies -1237.759283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5082 -2.2528 0.0626 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5166 -138.4585 -113.5730 -10.2318 5.1305 4.5369

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