GENERAL INFO

Title: 000294265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN3O
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: -1278.39834250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7218 -0.6653 1.9161 2.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6498 -113.8485 -127.2854 -4.8845 -1.2786 -3.6448

JOB |

Energies

Energy Value Units
SCF Done: -1278.39833756 Eh
Zero-point correction 0.262677 Eh
Thermal correction to Energy 0.280249 Eh
Thermal correction to Enthalpy 0.281193 Eh
Thermal correction to Gibbs Free Energy 0.213806 Eh
Sum of electronic and zero-point Energies -1278.135661 Eh
Sum of electronic and thermal Energies -1278.118089 Eh
Sum of electronic and thermal Enthalpies -1278.117145 Eh
Sum of electronic and thermal Free Energies -1278.184531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8196 -0.6376 -1.8329 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6222 -114.0314 -127.3296 4.6406 -2.9939 3.3569

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