GENERAL INFO

Title: 000201497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119521
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: -499.674431602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7250 -0.4706 1.4135 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9667 -65.2230 -68.6480 -1.9893 4.6476 4.4963

JOB |

Energies

Energy Value Units
SCF Done: -499.674485253 Eh
Zero-point correction 0.258024 Eh
Thermal correction to Energy 0.270384 Eh
Thermal correction to Enthalpy 0.271328 Eh
Thermal correction to Gibbs Free Energy 0.220157 Eh
Sum of electronic and zero-point Energies -499.416461 Eh
Sum of electronic and thermal Energies -499.404102 Eh
Sum of electronic and thermal Enthalpies -499.403158 Eh
Sum of electronic and thermal Free Energies -499.454329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7119 -0.5615 -1.3868 1.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9085 -62.0951 -71.7565 0.2803 -5.1105 -0.2472

Report data Creative Commons License
This HTML file Creative Commons License