GENERAL INFO

Title: 000056702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 4 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: -762.696480462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0198 0.0000 0.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9508 -94.9303 -110.2953 0.0002 -10.9689 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -762.696485801 Eh
Zero-point correction 0.325102 Eh
Thermal correction to Energy 0.345278 Eh
Thermal correction to Enthalpy 0.346222 Eh
Thermal correction to Gibbs Free Energy 0.273202 Eh
Sum of electronic and zero-point Energies -762.371384 Eh
Sum of electronic and thermal Energies -762.351208 Eh
Sum of electronic and thermal Enthalpies -762.350264 Eh
Sum of electronic and thermal Free Energies -762.423284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0198 0.0000 0.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6657 -94.9453 -110.5802 0.0003 10.3867 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License