GENERAL INFO

Title: 000278543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.596191261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8004 0.7781 -0.7817 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5975 -61.7990 -65.9416 7.3733 -1.2697 -1.8615

JOB |

Energies

Energy Value Units
SCF Done: -445.596125200 Eh
Zero-point correction 0.262023 Eh
Thermal correction to Energy 0.275715 Eh
Thermal correction to Enthalpy 0.276659 Eh
Thermal correction to Gibbs Free Energy 0.220522 Eh
Sum of electronic and zero-point Energies -445.334103 Eh
Sum of electronic and thermal Energies -445.320411 Eh
Sum of electronic and thermal Enthalpies -445.319466 Eh
Sum of electronic and thermal Free Energies -445.375603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7880 0.2327 1.0983 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3268 -64.8982 -63.0187 -5.5863 -5.2551 2.5266

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