GENERAL INFO

Title: 000005087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 3
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: -918.783074165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3087 -6.4612 -2.6953 7.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6018 -118.5516 -123.7966 9.1121 12.4112 -9.6276

JOB |

Energies

Energy Value Units
SCF Done: -918.783090820 Eh
Zero-point correction 0.351044 Eh
Thermal correction to Energy 0.372225 Eh
Thermal correction to Enthalpy 0.373169 Eh
Thermal correction to Gibbs Free Energy 0.297499 Eh
Sum of electronic and zero-point Energies -918.432047 Eh
Sum of electronic and thermal Energies -918.410866 Eh
Sum of electronic and thermal Enthalpies -918.409921 Eh
Sum of electronic and thermal Free Energies -918.485592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8732 6.5783 -2.5865 7.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7569 -119.7043 -123.5951 8.5383 -12.0519 10.7004

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