GENERAL INFO

Title: 000256120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163400
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: -444.416451518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2695 0.9994 -0.6147 1.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8824 -68.3406 -61.8324 -2.5564 -1.1280 -2.7145

JOB |

Energies

Energy Value Units
SCF Done: -444.416369677 Eh
Zero-point correction 0.239842 Eh
Thermal correction to Energy 0.251940 Eh
Thermal correction to Enthalpy 0.252884 Eh
Thermal correction to Gibbs Free Energy 0.201926 Eh
Sum of electronic and zero-point Energies -444.176528 Eh
Sum of electronic and thermal Energies -444.164430 Eh
Sum of electronic and thermal Enthalpies -444.163485 Eh
Sum of electronic and thermal Free Energies -444.214444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2635 -0.9294 -0.7263 1.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6642 -69.1414 -61.2970 -2.3743 0.5702 1.6491

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