GENERAL INFO

Title: 000277580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.604681737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1444 1.6430 0.7680 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0478 -63.3370 -63.1142 -2.5662 -2.6189 0.9538

JOB |

Energies

Energy Value Units
SCF Done: -445.604674061 Eh
Zero-point correction 0.261328 Eh
Thermal correction to Energy 0.274921 Eh
Thermal correction to Enthalpy 0.275865 Eh
Thermal correction to Gibbs Free Energy 0.221100 Eh
Sum of electronic and zero-point Energies -445.343346 Eh
Sum of electronic and thermal Energies -445.329753 Eh
Sum of electronic and thermal Enthalpies -445.328809 Eh
Sum of electronic and thermal Free Energies -445.383574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2713 -1.4594 -0.7739 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3407 -63.0204 -63.2198 1.5817 2.6873 1.0781

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