GENERAL INFO

Title: 000202010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.791777325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9430 -3.6004 0.6857 6.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
0.5927 -65.2694 -82.2802 -5.6979 7.1840 0.4860

JOB |

Energies

Energy Value Units
SCF Done: -691.791723318 Eh
Zero-point correction 0.337652 Eh
Thermal correction to Energy 0.353474 Eh
Thermal correction to Enthalpy 0.354419 Eh
Thermal correction to Gibbs Free Energy 0.293226 Eh
Sum of electronic and zero-point Energies -691.454071 Eh
Sum of electronic and thermal Energies -691.438249 Eh
Sum of electronic and thermal Enthalpies -691.437305 Eh
Sum of electronic and thermal Free Energies -691.498497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4621 3.0319 -0.4075 7.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8633 -65.3206 -82.1225 8.2413 -6.1968 1.8413

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