GENERAL INFO

Title: 000080058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -445.972448918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6424 -0.5278 -1.6562 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9393 -52.9344 -54.2184 -0.9012 -6.1775 -1.7253

JOB |

Energies

Energy Value Units
SCF Done: -445.972399013 Eh
Zero-point correction 0.276606 Eh
Thermal correction to Energy 0.290046 Eh
Thermal correction to Enthalpy 0.290991 Eh
Thermal correction to Gibbs Free Energy 0.237133 Eh
Sum of electronic and zero-point Energies -445.695793 Eh
Sum of electronic and thermal Energies -445.682353 Eh
Sum of electronic and thermal Enthalpies -445.681408 Eh
Sum of electronic and thermal Free Energies -445.735266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5852 0.9202 1.6771 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8942 -53.3828 -52.7211 1.3719 6.5555 -1.8666

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