GENERAL INFO

Title: 000213522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.417094426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 -1.4192 0.1083 1.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3919 -62.5016 -64.5542 4.6615 2.2452 -3.4312

JOB |

Energies

Energy Value Units
SCF Done: -444.417124848 Eh
Zero-point correction 0.242555 Eh
Thermal correction to Energy 0.253718 Eh
Thermal correction to Enthalpy 0.254662 Eh
Thermal correction to Gibbs Free Energy 0.205397 Eh
Sum of electronic and zero-point Energies -444.174570 Eh
Sum of electronic and thermal Energies -444.163407 Eh
Sum of electronic and thermal Enthalpies -444.162463 Eh
Sum of electronic and thermal Free Energies -444.211728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4034 1.4118 0.0929 1.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2526 -62.6497 -64.6041 4.5499 -2.2435 3.4096

Report data Creative Commons License
This HTML file Creative Commons License