GENERAL INFO

Title: 000063159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 2
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: -1010.72225424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1247 -0.4567 1.3336 1.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8279 -135.4852 -133.7773 -7.5438 4.6191 1.8515

JOB |

Energies

Energy Value Units
SCF Done: -1010.72227486 Eh
Zero-point correction 0.334961 Eh
Thermal correction to Energy 0.356420 Eh
Thermal correction to Enthalpy 0.357364 Eh
Thermal correction to Gibbs Free Energy 0.283859 Eh
Sum of electronic and zero-point Energies -1010.387314 Eh
Sum of electronic and thermal Energies -1010.365855 Eh
Sum of electronic and thermal Enthalpies -1010.364911 Eh
Sum of electronic and thermal Free Energies -1010.438416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 0.4902 1.3396 1.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9238 -136.3056 -133.9107 -2.3203 -5.5714 -2.5280

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