GENERAL INFO

Title: 000085267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -806.772402590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 1.4857 -0.0070 1.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4631 -97.3684 -112.2209 0.1017 32.8782 -0.0527

JOB |

Energies

Energy Value Units
SCF Done: -806.772401787 Eh
Zero-point correction 0.359712 Eh
Thermal correction to Energy 0.381412 Eh
Thermal correction to Enthalpy 0.382356 Eh
Thermal correction to Gibbs Free Energy 0.303070 Eh
Sum of electronic and zero-point Energies -806.412689 Eh
Sum of electronic and thermal Energies -806.390990 Eh
Sum of electronic and thermal Enthalpies -806.390045 Eh
Sum of electronic and thermal Free Energies -806.469332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -1.4857 -0.0010 1.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0875 -97.5246 -114.5976 -0.0271 -33.4117 -0.0038

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