GENERAL INFO

Title: 000149736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -935.563563010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 -4.7314 1.3568 4.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9199 -126.4488 -134.6681 2.4118 7.0259 3.9126

JOB |

Energies

Energy Value Units
SCF Done: -935.563535880 Eh
Zero-point correction 0.332155 Eh
Thermal correction to Energy 0.351980 Eh
Thermal correction to Enthalpy 0.352924 Eh
Thermal correction to Gibbs Free Energy 0.280477 Eh
Sum of electronic and zero-point Energies -935.231381 Eh
Sum of electronic and thermal Energies -935.211556 Eh
Sum of electronic and thermal Enthalpies -935.210612 Eh
Sum of electronic and thermal Free Energies -935.283059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6155 -4.8276 0.9729 4.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5342 -127.4808 -133.9980 3.3314 6.8315 4.5272

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