GENERAL INFO

Title: 000030910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.447066147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2695 -2.3642 0.2535 7.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7675 -73.6807 -72.1371 0.1007 -0.5371 -0.9195

JOB |

Energies

Energy Value Units
SCF Done: -598.446941644 Eh
Zero-point correction 0.313468 Eh
Thermal correction to Energy 0.330428 Eh
Thermal correction to Enthalpy 0.331372 Eh
Thermal correction to Gibbs Free Energy 0.265930 Eh
Sum of electronic and zero-point Energies -598.133473 Eh
Sum of electronic and thermal Energies -598.116513 Eh
Sum of electronic and thermal Enthalpies -598.115569 Eh
Sum of electronic and thermal Free Energies -598.181012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0604 -2.0536 0.0900 7.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5226 -73.9669 -72.0201 -1.0837 -0.2048 -0.5240

Report data Creative Commons License
This HTML file Creative Commons License