GENERAL INFO

Title: 000043452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -767.423625206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 -0.9967 2.3605 2.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8817 -101.8720 -104.2231 -5.4377 10.4645 0.6079

JOB |

Energies

Energy Value Units
SCF Done: -767.423614786 Eh
Zero-point correction 0.330502 Eh
Thermal correction to Energy 0.349859 Eh
Thermal correction to Enthalpy 0.350803 Eh
Thermal correction to Gibbs Free Energy 0.281151 Eh
Sum of electronic and zero-point Energies -767.093112 Eh
Sum of electronic and thermal Energies -767.073756 Eh
Sum of electronic and thermal Enthalpies -767.072812 Eh
Sum of electronic and thermal Free Energies -767.142464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0658 1.7712 -1.9048 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7274 -102.1368 -103.0907 9.0278 -8.3661 0.7940

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