GENERAL INFO

Title: 000023428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -675.176019235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 -3.5216 -0.0178 3.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3677 -94.7423 -101.1289 3.6164 0.0366 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -675.176016227 Eh
Zero-point correction 0.319949 Eh
Thermal correction to Energy 0.337467 Eh
Thermal correction to Enthalpy 0.338411 Eh
Thermal correction to Gibbs Free Energy 0.271098 Eh
Sum of electronic and zero-point Energies -674.856067 Eh
Sum of electronic and thermal Energies -674.838549 Eh
Sum of electronic and thermal Enthalpies -674.837605 Eh
Sum of electronic and thermal Free Energies -674.904918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 -3.5205 -0.0024 3.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5870 -94.7023 -101.1289 4.7475 0.0193 -0.0056

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