GENERAL INFO

Title: 000249031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150119
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: -521.725214012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7551 2.6344 -1.1833 3.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0667 -80.1100 -73.0827 4.8150 -3.3296 1.2999

JOB |

Energies

Energy Value Units
SCF Done: -521.725084922 Eh
Zero-point correction 0.277735 Eh
Thermal correction to Energy 0.289822 Eh
Thermal correction to Enthalpy 0.290766 Eh
Thermal correction to Gibbs Free Energy 0.239883 Eh
Sum of electronic and zero-point Energies -521.447350 Eh
Sum of electronic and thermal Energies -521.435263 Eh
Sum of electronic and thermal Enthalpies -521.434319 Eh
Sum of electronic and thermal Free Energies -521.485202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7473 -2.3723 -1.6550 3.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2865 -79.5102 -73.6105 3.9747 4.1938 -2.3983

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