GENERAL INFO

Title: 000290363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.155853259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8087 -1.0542 1.0934 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4111 -92.6039 -93.3608 1.6832 2.9280 -2.2135

JOB |

Energies

Energy Value Units
SCF Done: -691.155851044 Eh
Zero-point correction 0.310525 Eh
Thermal correction to Energy 0.326450 Eh
Thermal correction to Enthalpy 0.327394 Eh
Thermal correction to Gibbs Free Energy 0.263782 Eh
Sum of electronic and zero-point Energies -690.845326 Eh
Sum of electronic and thermal Energies -690.829401 Eh
Sum of electronic and thermal Enthalpies -690.828457 Eh
Sum of electronic and thermal Free Energies -690.892069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8629 1.1438 0.8296 3.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7036 -92.6547 -93.9667 1.8065 -3.1065 2.3750

Report data Creative Commons License
This HTML file Creative Commons License