GENERAL INFO

Title: 000085838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 1
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: -482.462524404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0918 2.6137 -1.0730 2.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0328 -78.0597 -66.0640 -4.3050 0.3383 0.3756

JOB |

Energies

Energy Value Units
SCF Done: -482.462520010 Eh
Zero-point correction 0.247000 Eh
Thermal correction to Energy 0.259076 Eh
Thermal correction to Enthalpy 0.260020 Eh
Thermal correction to Gibbs Free Energy 0.208654 Eh
Sum of electronic and zero-point Energies -482.215520 Eh
Sum of electronic and thermal Energies -482.203444 Eh
Sum of electronic and thermal Enthalpies -482.202500 Eh
Sum of electronic and thermal Free Energies -482.253866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 -2.6196 1.0591 2.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9444 -78.3599 -66.0644 4.2562 -0.5105 0.2704

Report data Creative Commons License
This HTML file Creative Commons License