GENERAL INFO

Title: 000232633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138968
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: -444.415963240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1152 -0.0768 1.4943 1.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8814 -64.4344 -61.3962 -8.8503 0.1114 0.5049

JOB |

Energies

Energy Value Units
SCF Done: -444.415950631 Eh
Zero-point correction 0.242545 Eh
Thermal correction to Energy 0.253958 Eh
Thermal correction to Enthalpy 0.254902 Eh
Thermal correction to Gibbs Free Energy 0.205583 Eh
Sum of electronic and zero-point Energies -444.173405 Eh
Sum of electronic and thermal Energies -444.161993 Eh
Sum of electronic and thermal Enthalpies -444.161048 Eh
Sum of electronic and thermal Free Energies -444.210368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1358 0.0055 1.4945 1.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7854 -64.4536 -61.4528 -8.8222 -0.5888 -0.7328

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