GENERAL INFO

Title: 000078091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -499.650179443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4896 0.7418 -0.6313 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7449 -64.1578 -70.1879 0.8163 -4.2069 0.5501

JOB |

Energies

Energy Value Units
SCF Done: -499.650169710 Eh
Zero-point correction 0.257936 Eh
Thermal correction to Energy 0.269493 Eh
Thermal correction to Enthalpy 0.270437 Eh
Thermal correction to Gibbs Free Energy 0.220689 Eh
Sum of electronic and zero-point Energies -499.392234 Eh
Sum of electronic and thermal Energies -499.380677 Eh
Sum of electronic and thermal Enthalpies -499.379733 Eh
Sum of electronic and thermal Free Energies -499.429481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5158 0.6762 0.6433 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5204 -64.1407 -70.5601 -0.4957 -4.5498 -0.0930

Report data Creative Commons License
This HTML file Creative Commons License