GENERAL INFO

Title: 000260736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.536701103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 3.4755 1.5393 3.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0336 -72.8901 -74.2509 -13.8675 -8.3560 -0.9267

JOB |

Energies

Energy Value Units
SCF Done: -520.536617151 Eh
Zero-point correction 0.254054 Eh
Thermal correction to Energy 0.266691 Eh
Thermal correction to Enthalpy 0.267635 Eh
Thermal correction to Gibbs Free Energy 0.213913 Eh
Sum of electronic and zero-point Energies -520.282563 Eh
Sum of electronic and thermal Energies -520.269926 Eh
Sum of electronic and thermal Enthalpies -520.268982 Eh
Sum of electronic and thermal Free Energies -520.322704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2000 -3.6173 -1.1568 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9122 -72.8695 -73.2501 14.4275 6.7556 -0.0246

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