GENERAL INFO

Title: 000055146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.645146080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 -0.2250 -2.2006 2.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8226 -111.2326 -112.2546 0.3278 5.0938 0.6061

JOB |

Energies

Energy Value Units
SCF Done: -843.645135693 Eh
Zero-point correction 0.349516 Eh
Thermal correction to Energy 0.368317 Eh
Thermal correction to Enthalpy 0.369262 Eh
Thermal correction to Gibbs Free Energy 0.300297 Eh
Sum of electronic and zero-point Energies -843.295620 Eh
Sum of electronic and thermal Energies -843.276818 Eh
Sum of electronic and thermal Enthalpies -843.275874 Eh
Sum of electronic and thermal Free Energies -843.344839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9650 -0.2664 2.1763 2.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9451 -111.2382 -112.1730 -0.5022 5.1503 -0.4678

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