GENERAL INFO

Title: 000280521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClN5
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: -1469.62703471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4660 1.9513 -0.2503 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8720 -149.1025 -154.4536 -3.1639 6.4466 1.1154

JOB |

Energies

Energy Value Units
SCF Done: -1469.62700026 Eh
Zero-point correction 0.378146 Eh
Thermal correction to Energy 0.402415 Eh
Thermal correction to Enthalpy 0.403359 Eh
Thermal correction to Gibbs Free Energy 0.320277 Eh
Sum of electronic and zero-point Energies -1469.248854 Eh
Sum of electronic and thermal Energies -1469.224586 Eh
Sum of electronic and thermal Enthalpies -1469.223641 Eh
Sum of electronic and thermal Free Energies -1469.306723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4642 -1.8730 -0.6103 3.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7752 -148.5237 -154.6457 -1.6161 -6.8947 0.0199

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