GENERAL INFO

Title: 000028255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -484.857872271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 -1.9710 0.9459 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9269 -75.6787 -65.8046 -5.5729 0.3351 1.2870

JOB |

Energies

Energy Value Units
SCF Done: -484.857878573 Eh
Zero-point correction 0.288148 Eh
Thermal correction to Energy 0.303237 Eh
Thermal correction to Enthalpy 0.304181 Eh
Thermal correction to Gibbs Free Energy 0.246194 Eh
Sum of electronic and zero-point Energies -484.569731 Eh
Sum of electronic and thermal Energies -484.554642 Eh
Sum of electronic and thermal Enthalpies -484.553697 Eh
Sum of electronic and thermal Free Energies -484.611684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0804 -2.0090 -0.8450 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0617 -75.7243 -65.7372 5.6868 0.1040 -0.8318

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