GENERAL INFO

Title: 000258838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160707
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: -444.398075524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 -0.0312 0.0701 2.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3427 -61.9301 -63.6130 3.7747 2.2468 -3.4050

JOB |

Energies

Energy Value Units
SCF Done: -444.398065898 Eh
Zero-point correction 0.240460 Eh
Thermal correction to Energy 0.252281 Eh
Thermal correction to Enthalpy 0.253226 Eh
Thermal correction to Gibbs Free Energy 0.202881 Eh
Sum of electronic and zero-point Energies -444.157606 Eh
Sum of electronic and thermal Energies -444.145785 Eh
Sum of electronic and thermal Enthalpies -444.144840 Eh
Sum of electronic and thermal Free Energies -444.195185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0341 -0.0995 0.1393 2.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6959 -62.1808 -64.0597 -3.5458 2.0348 3.8557

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