GENERAL INFO

Title: 000221969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130332
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: -444.454074519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2156 0.2377 -3.5879 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1809 -63.5349 -66.4466 1.6878 -2.7334 0.2925

JOB |

Energies

Energy Value Units
SCF Done: -444.454044707 Eh
Zero-point correction 0.239177 Eh
Thermal correction to Energy 0.251438 Eh
Thermal correction to Enthalpy 0.252382 Eh
Thermal correction to Gibbs Free Energy 0.200966 Eh
Sum of electronic and zero-point Energies -444.214867 Eh
Sum of electronic and thermal Energies -444.202607 Eh
Sum of electronic and thermal Enthalpies -444.201663 Eh
Sum of electronic and thermal Free Energies -444.253079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2136 -0.2559 -3.5877 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9660 -63.6765 -66.7334 0.8001 -3.0279 0.4701

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