GENERAL INFO

Title: 000221976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130325
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: -521.764265061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3794 1.9281 -2.5492 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2448 -75.7598 -77.2823 4.7995 -5.6969 1.5844

JOB |

Energies

Energy Value Units
SCF Done: -521.764072850 Eh
Zero-point correction 0.276447 Eh
Thermal correction to Energy 0.288895 Eh
Thermal correction to Enthalpy 0.289839 Eh
Thermal correction to Gibbs Free Energy 0.237321 Eh
Sum of electronic and zero-point Energies -521.487626 Eh
Sum of electronic and thermal Energies -521.475178 Eh
Sum of electronic and thermal Enthalpies -521.474234 Eh
Sum of electronic and thermal Free Energies -521.526751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3162 0.3292 -3.2255 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8577 -74.8543 -78.8204 -0.4516 7.4239 0.3560

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