GENERAL INFO

Title: 000262597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168299
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: -444.412459409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3730 0.1534 -2.2049 3.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3036 -60.4625 -65.6616 1.4744 5.4252 -0.8777

JOB |

Energies

Energy Value Units
SCF Done: -444.412477124 Eh
Zero-point correction 0.242766 Eh
Thermal correction to Energy 0.253518 Eh
Thermal correction to Enthalpy 0.254462 Eh
Thermal correction to Gibbs Free Energy 0.207454 Eh
Sum of electronic and zero-point Energies -444.169711 Eh
Sum of electronic and thermal Energies -444.158959 Eh
Sum of electronic and thermal Enthalpies -444.158015 Eh
Sum of electronic and thermal Free Energies -444.205024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3311 0.1444 -2.2499 3.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0203 -60.4626 -65.9236 1.4137 5.4079 -0.8568

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