GENERAL INFO

Title: 000084597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -538.902183207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0783 -0.6515 -0.1381 1.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3880 -76.3464 -74.7313 5.0678 -0.3240 -0.3711

JOB |

Energies

Energy Value Units
SCF Done: -538.902165934 Eh
Zero-point correction 0.283461 Eh
Thermal correction to Energy 0.297708 Eh
Thermal correction to Enthalpy 0.298653 Eh
Thermal correction to Gibbs Free Energy 0.245361 Eh
Sum of electronic and zero-point Energies -538.618705 Eh
Sum of electronic and thermal Energies -538.604457 Eh
Sum of electronic and thermal Enthalpies -538.603513 Eh
Sum of electronic and thermal Free Energies -538.656805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1112 -0.5967 0.1223 1.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9419 -75.8368 -74.7248 -5.1549 -0.3809 0.3364

Report data Creative Commons License
This HTML file Creative Commons License