GENERAL INFO

Title: 000058059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35587
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: -882.896906351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1151 1.0873 -1.2042 1.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1870 -119.4681 -118.6842 0.4829 3.1113 2.6589

JOB |

Energies

Energy Value Units
SCF Done: -882.896778559 Eh
Zero-point correction 0.377483 Eh
Thermal correction to Energy 0.396582 Eh
Thermal correction to Enthalpy 0.397526 Eh
Thermal correction to Gibbs Free Energy 0.323596 Eh
Sum of electronic and zero-point Energies -882.519296 Eh
Sum of electronic and thermal Energies -882.500196 Eh
Sum of electronic and thermal Enthalpies -882.499252 Eh
Sum of electronic and thermal Free Energies -882.573183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0990 -0.9207 -1.3490 1.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9164 -118.9161 -119.2252 0.8500 -3.5231 -2.8319

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