GENERAL INFO

Title: 000221968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130333
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: -444.450928836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8138 1.6519 -3.0400 3.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8382 -64.1781 -65.8553 4.7197 -3.3943 2.1601

JOB |

Energies

Energy Value Units
SCF Done: -444.450877337 Eh
Zero-point correction 0.239926 Eh
Thermal correction to Energy 0.252049 Eh
Thermal correction to Enthalpy 0.252993 Eh
Thermal correction to Gibbs Free Energy 0.201061 Eh
Sum of electronic and zero-point Energies -444.210952 Eh
Sum of electronic and thermal Energies -444.198829 Eh
Sum of electronic and thermal Enthalpies -444.197884 Eh
Sum of electronic and thermal Free Energies -444.249817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8757 1.8636 -2.8756 3.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9198 -64.9727 -65.1352 5.1272 -3.1715 2.3133

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