GENERAL INFO

Title: 000224509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O
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: -934.389007404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3213 2.9291 -1.8290 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7693 -124.9816 -123.6754 7.4402 4.8764 -0.2881

JOB |

Energies

Energy Value Units
SCF Done: -934.389007432 Eh
Zero-point correction 0.311911 Eh
Thermal correction to Energy 0.330474 Eh
Thermal correction to Enthalpy 0.331418 Eh
Thermal correction to Gibbs Free Energy 0.262502 Eh
Sum of electronic and zero-point Energies -934.077096 Eh
Sum of electronic and thermal Energies -934.058533 Eh
Sum of electronic and thermal Enthalpies -934.057589 Eh
Sum of electronic and thermal Free Energies -934.126505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3292 -2.9126 -1.8496 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6547 -124.7774 -123.8067 7.2485 -4.8856 0.2278

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