GENERAL INFO

Title: 000027349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -859.657434080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 0.6325 0.7588 1.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5381 -131.9420 -112.5367 17.5338 -9.1217 -2.6080

JOB |

Energies

Energy Value Units
SCF Done: -859.657373751 Eh
Zero-point correction 0.333617 Eh
Thermal correction to Energy 0.354074 Eh
Thermal correction to Enthalpy 0.355018 Eh
Thermal correction to Gibbs Free Energy 0.279293 Eh
Sum of electronic and zero-point Energies -859.323757 Eh
Sum of electronic and thermal Energies -859.303300 Eh
Sum of electronic and thermal Enthalpies -859.302355 Eh
Sum of electronic and thermal Free Energies -859.378081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 -0.7610 0.6188 1.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3830 -131.6932 -112.8048 16.3724 11.3721 -1.4808

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