GENERAL INFO

Title: 000233146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO
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: -676.316053583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4299 0.4307 -0.4824 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7789 -91.3587 -103.9772 -0.0783 -4.6576 0.3101

JOB |

Energies

Energy Value Units
SCF Done: -676.315963117 Eh
Zero-point correction 0.339197 Eh
Thermal correction to Energy 0.358180 Eh
Thermal correction to Enthalpy 0.359124 Eh
Thermal correction to Gibbs Free Energy 0.287579 Eh
Sum of electronic and zero-point Energies -675.976767 Eh
Sum of electronic and thermal Energies -675.957783 Eh
Sum of electronic and thermal Enthalpies -675.956839 Eh
Sum of electronic and thermal Free Energies -676.028384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 -0.3810 0.4721 1.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3272 -91.3960 -103.9715 -0.1867 4.6730 0.6795

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