GENERAL INFO

Title: 000214549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O
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: -936.733157366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8017 -0.7625 -5.2733 6.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1434 -132.3179 -144.3220 5.1743 5.2818 0.3905

JOB |

Energies

Energy Value Units
SCF Done: -936.733133738 Eh
Zero-point correction 0.355851 Eh
Thermal correction to Energy 0.375110 Eh
Thermal correction to Enthalpy 0.376055 Eh
Thermal correction to Gibbs Free Energy 0.305990 Eh
Sum of electronic and zero-point Energies -936.377283 Eh
Sum of electronic and thermal Energies -936.358023 Eh
Sum of electronic and thermal Enthalpies -936.357079 Eh
Sum of electronic and thermal Free Energies -936.427144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2945 -5.5274 -0.6500 6.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1375 -138.8884 -132.7852 -8.7803 -2.9554 0.3930

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