GENERAL INFO

Title: 000164370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -971.425673257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8371 1.1606 -3.4018 6.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7492 -107.5418 -127.5813 -8.1834 -8.9923 -6.9253

JOB |

Energies

Energy Value Units
SCF Done: -971.425682618 Eh
Zero-point correction 0.307526 Eh
Thermal correction to Energy 0.326836 Eh
Thermal correction to Enthalpy 0.327780 Eh
Thermal correction to Gibbs Free Energy 0.256259 Eh
Sum of electronic and zero-point Energies -971.118157 Eh
Sum of electronic and thermal Energies -971.098846 Eh
Sum of electronic and thermal Enthalpies -971.097902 Eh
Sum of electronic and thermal Free Energies -971.169423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8059 0.7397 3.5596 6.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8833 -109.3474 -128.1740 12.1755 -9.4831 7.9277

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