GENERAL INFO

Title: 000299700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.511814290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1471 2.8109 2.4958 3.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3030 -69.6172 -68.7890 -9.4298 -5.7297 -1.8423

JOB |

Energies

Energy Value Units
SCF Done: -482.511804062 Eh
Zero-point correction 0.248841 Eh
Thermal correction to Energy 0.260811 Eh
Thermal correction to Enthalpy 0.261755 Eh
Thermal correction to Gibbs Free Energy 0.209577 Eh
Sum of electronic and zero-point Energies -482.262963 Eh
Sum of electronic and thermal Energies -482.250993 Eh
Sum of electronic and thermal Enthalpies -482.250049 Eh
Sum of electronic and thermal Free Energies -482.302227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1422 3.0334 2.2226 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2821 -70.2255 -68.4659 -9.9969 -4.8724 -1.8167

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