GENERAL INFO

Title: 000216869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24NO
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: -524.477728472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5870 1.4942 0.5830 3.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0494 -64.7752 -64.4408 -0.5289 -4.5238 0.0856

JOB |

Energies

Energy Value Units
SCF Done: -524.477697998 Eh
Zero-point correction 0.332583 Eh
Thermal correction to Energy 0.348563 Eh
Thermal correction to Enthalpy 0.349507 Eh
Thermal correction to Gibbs Free Energy 0.289285 Eh
Sum of electronic and zero-point Energies -524.145115 Eh
Sum of electronic and thermal Energies -524.129135 Eh
Sum of electronic and thermal Enthalpies -524.128191 Eh
Sum of electronic and thermal Free Energies -524.188413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8119 -0.6759 -0.8027 3.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1982 -64.8984 -65.2232 -2.1642 -1.0182 0.5720

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