GENERAL INFO

Title: 000193912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -485.224891205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1092 2.0523 0.5600 4.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9761 -58.4454 -60.0305 9.6846 2.5719 -1.3054

JOB |

Energies

Energy Value Units
SCF Done: -485.224884058 Eh
Zero-point correction 0.304711 Eh
Thermal correction to Energy 0.319556 Eh
Thermal correction to Enthalpy 0.320500 Eh
Thermal correction to Gibbs Free Energy 0.262960 Eh
Sum of electronic and zero-point Energies -484.920173 Eh
Sum of electronic and thermal Energies -484.905328 Eh
Sum of electronic and thermal Enthalpies -484.904384 Eh
Sum of electronic and thermal Free Energies -484.961924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0252 2.0506 -0.8019 4.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4664 -58.7431 -60.3174 -9.4244 3.1900 1.3941

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