GENERAL INFO

Title: 000055033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -691.130727341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2658 -1.5884 -0.5771 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7860 -96.3337 -93.5511 8.0998 -2.2975 0.3780

JOB |

Energies

Energy Value Units
SCF Done: -691.130706747 Eh
Zero-point correction 0.305726 Eh
Thermal correction to Energy 0.323172 Eh
Thermal correction to Enthalpy 0.324116 Eh
Thermal correction to Gibbs Free Energy 0.259080 Eh
Sum of electronic and zero-point Energies -690.824980 Eh
Sum of electronic and thermal Energies -690.807535 Eh
Sum of electronic and thermal Enthalpies -690.806591 Eh
Sum of electronic and thermal Free Energies -690.871626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2156 1.6507 -0.5058 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6860 -96.7329 -93.5152 7.8367 2.8444 -0.4273

Report data Creative Commons License
This HTML file Creative Commons License