GENERAL INFO

Title: 000203470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -731.788372281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5611 -0.0013 1.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3347 -94.4031 -102.5979 0.0095 -10.6197 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -731.788371371 Eh
Zero-point correction 0.373120 Eh
Thermal correction to Energy 0.392698 Eh
Thermal correction to Enthalpy 0.393642 Eh
Thermal correction to Gibbs Free Energy 0.321912 Eh
Sum of electronic and zero-point Energies -731.415251 Eh
Sum of electronic and thermal Energies -731.395674 Eh
Sum of electronic and thermal Enthalpies -731.394729 Eh
Sum of electronic and thermal Free Energies -731.466459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5611 0.0002 1.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3195 -94.6561 -102.6131 -0.0009 -10.6153 0.0000

Report data Creative Commons License
This HTML file Creative Commons License