GENERAL INFO

Title: 000064580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -936.745582405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6410 2.5086 0.6587 3.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8418 -119.8715 -131.0941 -4.1666 13.4048 -4.5262

JOB |

Energies

Energy Value Units
SCF Done: -936.745709748 Eh
Zero-point correction 0.358187 Eh
Thermal correction to Energy 0.376152 Eh
Thermal correction to Enthalpy 0.377096 Eh
Thermal correction to Gibbs Free Energy 0.313700 Eh
Sum of electronic and zero-point Energies -936.387522 Eh
Sum of electronic and thermal Energies -936.369558 Eh
Sum of electronic and thermal Enthalpies -936.368613 Eh
Sum of electronic and thermal Free Energies -936.432009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6826 2.1909 -1.3059 3.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0636 -118.2391 -131.8403 8.2634 11.0646 0.6433

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