GENERAL INFO

Title: 000244287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO
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: -484.838438349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 -2.0970 -0.4506 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9145 -73.1903 -70.9588 -6.3218 2.2451 -1.1295

JOB |

Energies

Energy Value Units
SCF Done: -484.838421530 Eh
Zero-point correction 0.288418 Eh
Thermal correction to Energy 0.303613 Eh
Thermal correction to Enthalpy 0.304558 Eh
Thermal correction to Gibbs Free Energy 0.245305 Eh
Sum of electronic and zero-point Energies -484.550004 Eh
Sum of electronic and thermal Energies -484.534808 Eh
Sum of electronic and thermal Enthalpies -484.533864 Eh
Sum of electronic and thermal Free Energies -484.593116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4374 -1.9570 -0.8749 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9038 -72.7036 -71.5642 -6.6093 0.9230 -1.5648

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