GENERAL INFO

Title: 000058041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35620
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: -843.639515473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7904 -0.7213 1.3634 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4684 -108.9802 -117.5205 5.6452 5.5672 -2.1194

JOB |

Energies

Energy Value Units
SCF Done: -843.639460606 Eh
Zero-point correction 0.348114 Eh
Thermal correction to Energy 0.366627 Eh
Thermal correction to Enthalpy 0.367572 Eh
Thermal correction to Gibbs Free Energy 0.296420 Eh
Sum of electronic and zero-point Energies -843.291347 Eh
Sum of electronic and thermal Energies -843.272833 Eh
Sum of electronic and thermal Enthalpies -843.271889 Eh
Sum of electronic and thermal Free Energies -843.343041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9778 1.1915 0.7934 1.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0825 -108.6403 -119.3126 3.5072 -4.6726 -2.4012

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