GENERAL INFO

Title: 000051536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -882.805034551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 -0.4035 -1.3786 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6733 -118.2946 -120.4339 0.2837 5.2364 -4.8592

JOB |

Energies

Energy Value Units
SCF Done: -882.804985441 Eh
Zero-point correction 0.374117 Eh
Thermal correction to Energy 0.393531 Eh
Thermal correction to Enthalpy 0.394475 Eh
Thermal correction to Gibbs Free Energy 0.324131 Eh
Sum of electronic and zero-point Energies -882.430868 Eh
Sum of electronic and thermal Energies -882.411455 Eh
Sum of electronic and thermal Enthalpies -882.410511 Eh
Sum of electronic and thermal Free Energies -882.480855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7106 0.6181 -1.2895 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0394 -119.9271 -118.7382 1.5687 -5.4920 4.8123

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