GENERAL INFO

Title: 000018160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -820.126249706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8945 1.5922 0.0139 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9078 -100.3885 -118.4557 -11.9569 -1.4766 0.9796

JOB |

Energies

Energy Value Units
SCF Done: -820.126255552 Eh
Zero-point correction 0.289792 Eh
Thermal correction to Energy 0.308023 Eh
Thermal correction to Enthalpy 0.308967 Eh
Thermal correction to Gibbs Free Energy 0.242159 Eh
Sum of electronic and zero-point Energies -819.836464 Eh
Sum of electronic and thermal Energies -819.818233 Eh
Sum of electronic and thermal Enthalpies -819.817289 Eh
Sum of electronic and thermal Free Energies -819.884097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9051 -1.5663 0.0214 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3936 -100.2822 -118.5212 12.4936 0.0666 0.0009

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