GENERAL INFO

Title: 000222112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.383087282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9414 1.9312 2.8605 4.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9721 -109.9317 -109.7971 0.0936 -7.9254 -0.4047

JOB |

Energies

Energy Value Units
SCF Done: -788.383116434 Eh
Zero-point correction 0.331976 Eh
Thermal correction to Energy 0.348470 Eh
Thermal correction to Enthalpy 0.349415 Eh
Thermal correction to Gibbs Free Energy 0.288533 Eh
Sum of electronic and zero-point Energies -788.051141 Eh
Sum of electronic and thermal Energies -788.034646 Eh
Sum of electronic and thermal Enthalpies -788.033702 Eh
Sum of electronic and thermal Free Energies -788.094584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0390 3.3018 0.6487 4.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6899 -109.7697 -110.4352 -5.3546 -3.5672 -1.0874

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