GENERAL INFO

Title: 000029404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -519.938424886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2545 2.2894 -0.8516 9.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4216 -63.8378 -61.2435 -1.4610 0.1300 3.0958

JOB |

Energies

Energy Value Units
SCF Done: -519.938381634 Eh
Zero-point correction 0.257226 Eh
Thermal correction to Energy 0.270598 Eh
Thermal correction to Enthalpy 0.271542 Eh
Thermal correction to Gibbs Free Energy 0.216527 Eh
Sum of electronic and zero-point Energies -519.681156 Eh
Sum of electronic and thermal Energies -519.667784 Eh
Sum of electronic and thermal Enthalpies -519.666840 Eh
Sum of electronic and thermal Free Energies -519.721855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0337 2.1580 0.0172 9.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.3105 -66.0641 -59.2409 -0.4623 0.0782 0.0255

Report data Creative Commons License
This HTML file Creative Commons License