GENERAL INFO

Title: 000198599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -769.704459415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4286 -4.4397 -1.0261 4.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4464 -119.7850 -106.9379 -3.9708 0.3655 -2.2726

JOB |

Energies

Energy Value Units
SCF Done: -769.704483429 Eh
Zero-point correction 0.372890 Eh
Thermal correction to Energy 0.387990 Eh
Thermal correction to Enthalpy 0.388934 Eh
Thermal correction to Gibbs Free Energy 0.331662 Eh
Sum of electronic and zero-point Energies -769.331594 Eh
Sum of electronic and thermal Energies -769.316494 Eh
Sum of electronic and thermal Enthalpies -769.315550 Eh
Sum of electronic and thermal Free Energies -769.372821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4069 -4.4772 0.8571 4.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4024 -120.1514 -106.7803 3.9233 0.4542 1.7344

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