GENERAL INFO

Title: 000195890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 1
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: -716.755138816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9567 -0.8225 -0.2312 2.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3971 -108.0542 -106.8178 4.8627 -3.6478 0.3512

JOB |

Energies

Energy Value Units
SCF Done: -716.755193556 Eh
Zero-point correction 0.395084 Eh
Thermal correction to Energy 0.412506 Eh
Thermal correction to Enthalpy 0.413450 Eh
Thermal correction to Gibbs Free Energy 0.352165 Eh
Sum of electronic and zero-point Energies -716.360110 Eh
Sum of electronic and thermal Energies -716.342687 Eh
Sum of electronic and thermal Enthalpies -716.341743 Eh
Sum of electronic and thermal Free Energies -716.403029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 -0.8359 -0.3267 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4922 -108.2384 -106.6136 5.0268 -3.3954 0.1617

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