GENERAL INFO

Title: 000244190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.163247213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9503 0.8476 1.5047 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6885 -77.7678 -81.8666 -3.1304 -4.5482 -1.7298

JOB |

Energies

Energy Value Units
SCF Done: -562.163186832 Eh
Zero-point correction 0.323346 Eh
Thermal correction to Energy 0.339501 Eh
Thermal correction to Enthalpy 0.340445 Eh
Thermal correction to Gibbs Free Energy 0.280605 Eh
Sum of electronic and zero-point Energies -561.839841 Eh
Sum of electronic and thermal Energies -561.823686 Eh
Sum of electronic and thermal Enthalpies -561.822741 Eh
Sum of electronic and thermal Free Energies -561.882582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 1.6675 1.4991 3.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2400 -81.2500 -81.7896 -8.1381 -3.7680 -3.0017

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