GENERAL INFO

Title: 000024192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16817
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: -675.117755341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7808 -1.9305 0.3908 2.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2459 -106.7348 -94.9727 -8.0124 0.8441 3.1688

JOB |

Energies

Energy Value Units
SCF Done: -675.117741042 Eh
Zero-point correction 0.322855 Eh
Thermal correction to Energy 0.338208 Eh
Thermal correction to Enthalpy 0.339153 Eh
Thermal correction to Gibbs Free Energy 0.280141 Eh
Sum of electronic and zero-point Energies -674.794886 Eh
Sum of electronic and thermal Energies -674.779533 Eh
Sum of electronic and thermal Enthalpies -674.778588 Eh
Sum of electronic and thermal Free Energies -674.837600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8527 -1.9135 0.3165 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0412 -106.1556 -94.7562 -8.8142 0.7950 2.5855

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