GENERAL INFO

Title: 000252992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17ClN4O
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: -1334.80452454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1902 -2.3652 0.2846 6.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9329 -138.2559 -131.2661 7.7854 -2.5961 -2.2177

JOB |

Energies

Energy Value Units
SCF Done: -1334.80447670 Eh
Zero-point correction 0.296636 Eh
Thermal correction to Energy 0.317245 Eh
Thermal correction to Enthalpy 0.318189 Eh
Thermal correction to Gibbs Free Energy 0.244441 Eh
Sum of electronic and zero-point Energies -1334.507841 Eh
Sum of electronic and thermal Energies -1334.487232 Eh
Sum of electronic and thermal Enthalpies -1334.486287 Eh
Sum of electronic and thermal Free Energies -1334.560035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2194 -2.2985 0.1528 6.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8247 -136.3852 -132.1519 8.2598 1.1867 -3.2575

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