GENERAL INFO

Title: 000049514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33285
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: -843.654595746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5481 -2.1216 1.5426 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4402 -111.1630 -117.9940 -6.6600 -0.4766 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -843.654575564 Eh
Zero-point correction 0.349591 Eh
Thermal correction to Energy 0.368294 Eh
Thermal correction to Enthalpy 0.369238 Eh
Thermal correction to Gibbs Free Energy 0.298645 Eh
Sum of electronic and zero-point Energies -843.304985 Eh
Sum of electronic and thermal Energies -843.286282 Eh
Sum of electronic and thermal Enthalpies -843.285337 Eh
Sum of electronic and thermal Free Energies -843.355930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5710 2.1765 1.4395 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3551 -111.0024 -117.9416 -7.2749 0.5951 -0.3564

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