GENERAL INFO

Title: 000252237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.151006591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4851 4.5070 1.3337 4.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3249 -100.5898 -80.2645 -4.3261 0.0177 -1.9219

JOB |

Energies

Energy Value Units
SCF Done: -578.150992582 Eh
Zero-point correction 0.310530 Eh
Thermal correction to Energy 0.327595 Eh
Thermal correction to Enthalpy 0.328539 Eh
Thermal correction to Gibbs Free Energy 0.262894 Eh
Sum of electronic and zero-point Energies -577.840463 Eh
Sum of electronic and thermal Energies -577.823397 Eh
Sum of electronic and thermal Enthalpies -577.822453 Eh
Sum of electronic and thermal Free Energies -577.888098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9468 -4.0313 2.0634 4.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9149 -98.5492 -82.0270 -5.7473 1.4135 5.6774

Report data Creative Commons License
This HTML file Creative Commons License