GENERAL INFO

Title: 000079208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51529
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: -499.662319079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3430 -1.6191 -0.6784 1.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1232 -67.6141 -72.6781 8.0808 6.1418 -1.1251

JOB |

Energies

Energy Value Units
SCF Done: -499.662302430 Eh
Zero-point correction 0.258170 Eh
Thermal correction to Energy 0.270720 Eh
Thermal correction to Enthalpy 0.271664 Eh
Thermal correction to Gibbs Free Energy 0.219035 Eh
Sum of electronic and zero-point Energies -499.404132 Eh
Sum of electronic and thermal Energies -499.391583 Eh
Sum of electronic and thermal Enthalpies -499.390639 Eh
Sum of electronic and thermal Free Energies -499.443268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3682 1.6302 0.6374 1.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8687 -67.8371 -72.7014 -8.0342 -5.8119 -1.3695

Report data Creative Commons License
This HTML file Creative Commons License