GENERAL INFO

Title: 000209222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -936.758128263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4101 -2.5622 -1.4657 3.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0974 -135.3706 -125.7300 -11.0538 0.0423 -2.4404

JOB |

Energies

Energy Value Units
SCF Done: -936.758137745 Eh
Zero-point correction 0.356871 Eh
Thermal correction to Energy 0.376604 Eh
Thermal correction to Enthalpy 0.377549 Eh
Thermal correction to Gibbs Free Energy 0.306449 Eh
Sum of electronic and zero-point Energies -936.401267 Eh
Sum of electronic and thermal Energies -936.381533 Eh
Sum of electronic and thermal Enthalpies -936.380589 Eh
Sum of electronic and thermal Free Energies -936.451688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6154 -1.8349 -2.1744 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4330 -131.5315 -127.5291 -10.4410 -3.2121 -3.7072

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