GENERAL INFO

Title: 000237525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144421
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: -445.606516248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 -0.4343 -0.4526 1.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7257 -64.5103 -66.1765 -3.5902 3.5790 2.1189

JOB |

Energies

Energy Value Units
SCF Done: -445.606526913 Eh
Zero-point correction 0.260917 Eh
Thermal correction to Energy 0.274668 Eh
Thermal correction to Enthalpy 0.275612 Eh
Thermal correction to Gibbs Free Energy 0.219783 Eh
Sum of electronic and zero-point Energies -445.345610 Eh
Sum of electronic and thermal Energies -445.331859 Eh
Sum of electronic and thermal Enthalpies -445.330915 Eh
Sum of electronic and thermal Free Energies -445.386743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4173 0.4486 -0.4290 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6192 -64.5244 -66.2892 -3.4882 -3.4876 -2.1716

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