GENERAL INFO

Title: 000230281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140937
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: -444.416730730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1478 1.1701 0.6048 1.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0777 -65.0484 -58.7171 0.0314 5.2674 0.3860

JOB |

Energies

Energy Value Units
SCF Done: -444.416715296 Eh
Zero-point correction 0.242373 Eh
Thermal correction to Energy 0.253691 Eh
Thermal correction to Enthalpy 0.254635 Eh
Thermal correction to Gibbs Free Energy 0.205671 Eh
Sum of electronic and zero-point Energies -444.174342 Eh
Sum of electronic and thermal Energies -444.163025 Eh
Sum of electronic and thermal Enthalpies -444.162081 Eh
Sum of electronic and thermal Free Energies -444.211044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1459 1.1837 0.5815 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0687 -65.0338 -58.8071 0.1905 5.3796 0.5544

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