GENERAL INFO

Title: 000095106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61300
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: -675.168288921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8271 4.1191 -0.8755 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2667 -101.7762 -97.8140 4.5388 -0.6260 6.0938

JOB |

Energies

Energy Value Units
SCF Done: -675.168315640 Eh
Zero-point correction 0.318917 Eh
Thermal correction to Energy 0.336855 Eh
Thermal correction to Enthalpy 0.337799 Eh
Thermal correction to Gibbs Free Energy 0.271371 Eh
Sum of electronic and zero-point Energies -674.849399 Eh
Sum of electronic and thermal Energies -674.831461 Eh
Sum of electronic and thermal Enthalpies -674.830517 Eh
Sum of electronic and thermal Free Energies -674.896944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5920 3.9874 1.4722 4.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6650 -100.6011 -99.7722 -3.0786 -0.5727 -6.6960

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