GENERAL INFO

Title: 000208567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -844.826191970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8386 -6.6833 -0.4350 6.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3781 -121.9750 -116.8495 -1.9928 -2.1203 -3.6477

JOB |

Energies

Energy Value Units
SCF Done: -844.826124568 Eh
Zero-point correction 0.367987 Eh
Thermal correction to Energy 0.388190 Eh
Thermal correction to Enthalpy 0.389134 Eh
Thermal correction to Gibbs Free Energy 0.316999 Eh
Sum of electronic and zero-point Energies -844.458138 Eh
Sum of electronic and thermal Energies -844.437935 Eh
Sum of electronic and thermal Enthalpies -844.436991 Eh
Sum of electronic and thermal Free Energies -844.509125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0308 6.7494 -0.0391 6.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1910 -122.9953 -116.5190 4.8021 1.3982 -2.5293

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