GENERAL INFO

Title: 000058542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 1
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: -768.463491884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7838 -0.4576 -2.6735 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7118 -103.4181 -114.3404 6.6421 7.8374 -2.1234

JOB |

Energies

Energy Value Units
SCF Done: -768.463471259 Eh
Zero-point correction 0.340317 Eh
Thermal correction to Energy 0.359884 Eh
Thermal correction to Enthalpy 0.360828 Eh
Thermal correction to Gibbs Free Energy 0.290762 Eh
Sum of electronic and zero-point Energies -768.123155 Eh
Sum of electronic and thermal Energies -768.103588 Eh
Sum of electronic and thermal Enthalpies -768.102643 Eh
Sum of electronic and thermal Free Energies -768.172709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8723 0.8713 2.5408 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2968 -104.4440 -114.2334 -7.5878 -5.9336 -4.1085

Report data Creative Commons License
This HTML file Creative Commons License