GENERAL INFO

Title: 000186984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -574.789890908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8872 -2.3282 1.7870 3.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2643 -80.8503 -79.1034 0.7617 0.4262 9.6299

JOB |

Energies

Energy Value Units
SCF Done: -574.789862126 Eh
Zero-point correction 0.258704 Eh
Thermal correction to Energy 0.273986 Eh
Thermal correction to Enthalpy 0.274930 Eh
Thermal correction to Gibbs Free Energy 0.215101 Eh
Sum of electronic and zero-point Energies -574.531159 Eh
Sum of electronic and thermal Energies -574.515876 Eh
Sum of electronic and thermal Enthalpies -574.514932 Eh
Sum of electronic and thermal Free Energies -574.574761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6228 1.3846 2.2022 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6540 -74.8408 -83.9535 2.7644 3.6845 -8.2418

Report data Creative Commons License
This HTML file Creative Commons License