GENERAL INFO

Title: 000298872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.360345014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4159 -0.2369 0.6083 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6691 -61.6742 -56.3638 -4.5636 -1.0492 3.7633

JOB |

Energies

Energy Value Units
SCF Done: -406.360326235 Eh
Zero-point correction 0.232867 Eh
Thermal correction to Energy 0.244916 Eh
Thermal correction to Enthalpy 0.245860 Eh
Thermal correction to Gibbs Free Energy 0.197157 Eh
Sum of electronic and zero-point Energies -406.127459 Eh
Sum of electronic and thermal Energies -406.115410 Eh
Sum of electronic and thermal Enthalpies -406.114466 Eh
Sum of electronic and thermal Free Energies -406.163169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4046 -0.2097 0.6433 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4212 -61.8962 -56.3927 -4.6444 -1.2735 3.6020

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