GENERAL INFO

Title: 000230535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.703478157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9248 1.7722 3.1200 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1073 -63.6278 -75.7311 5.7601 2.9073 -0.4493

JOB |

Energies

Energy Value Units
SCF Done: -483.703477755 Eh
Zero-point correction 0.267914 Eh
Thermal correction to Energy 0.282201 Eh
Thermal correction to Enthalpy 0.283146 Eh
Thermal correction to Gibbs Free Energy 0.226385 Eh
Sum of electronic and zero-point Energies -483.435564 Eh
Sum of electronic and thermal Energies -483.421276 Eh
Sum of electronic and thermal Enthalpies -483.420332 Eh
Sum of electronic and thermal Free Energies -483.477092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0405 -1.7687 -3.0853 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5405 -64.0471 -75.8655 -5.9352 -2.8172 -0.8156

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