GENERAL INFO

Title: 000010373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -788.371288529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 1.1700 0.5328 1.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4190 -107.6823 -112.0963 -2.1813 -4.8569 -0.9423

JOB |

Energies

Energy Value Units
SCF Done: -788.371288686 Eh
Zero-point correction 0.330184 Eh
Thermal correction to Energy 0.348123 Eh
Thermal correction to Enthalpy 0.349067 Eh
Thermal correction to Gibbs Free Energy 0.283899 Eh
Sum of electronic and zero-point Energies -788.041104 Eh
Sum of electronic and thermal Energies -788.023165 Eh
Sum of electronic and thermal Enthalpies -788.022221 Eh
Sum of electronic and thermal Free Energies -788.087390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5927 1.1979 0.4734 1.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7346 -107.8510 -111.8499 -2.4328 -5.1501 -1.1217

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