GENERAL INFO

Title: 000246835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.750303279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1637 3.8872 0.4695 4.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1271 -81.8010 -73.6551 -2.6172 -0.3708 -1.1668

JOB |

Energies

Energy Value Units
SCF Done: -521.750278280 Eh
Zero-point correction 0.275422 Eh
Thermal correction to Energy 0.289355 Eh
Thermal correction to Enthalpy 0.290300 Eh
Thermal correction to Gibbs Free Energy 0.233075 Eh
Sum of electronic and zero-point Energies -521.474856 Eh
Sum of electronic and thermal Energies -521.460923 Eh
Sum of electronic and thermal Enthalpies -521.459979 Eh
Sum of electronic and thermal Free Energies -521.517203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1383 -3.9223 0.2352 4.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8224 -82.0749 -73.5340 -3.0010 0.2836 0.5865

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