GENERAL INFO

Title: 000094632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 5 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1084.45529590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4337 -1.7351 -1.9229 23.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
43.4616 -126.6435 -131.1912 -5.6143 1.0546 2.3446

JOB |

Energies

Energy Value Units
SCF Done: -1084.45526405 Eh
Zero-point correction 0.379902 Eh
Thermal correction to Energy 0.402492 Eh
Thermal correction to Enthalpy 0.403436 Eh
Thermal correction to Gibbs Free Energy 0.327349 Eh
Sum of electronic and zero-point Energies -1084.075362 Eh
Sum of electronic and thermal Energies -1084.052772 Eh
Sum of electronic and thermal Enthalpies -1084.051828 Eh
Sum of electronic and thermal Free Energies -1084.127915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.6286 -0.3943 -0.6485 22.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
33.2833 -124.7608 -131.8904 21.5080 7.1526 0.1563

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