GENERAL INFO

Title: 000252639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.983919769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8441 -0.3807 -3.3171 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1652 -90.5761 -96.2676 6.0471 -5.4844 4.7523

JOB |

Energies

Energy Value Units
SCF Done: -673.983899510 Eh
Zero-point correction 0.300692 Eh
Thermal correction to Energy 0.316023 Eh
Thermal correction to Enthalpy 0.316967 Eh
Thermal correction to Gibbs Free Energy 0.257079 Eh
Sum of electronic and zero-point Energies -673.683208 Eh
Sum of electronic and thermal Energies -673.667877 Eh
Sum of electronic and thermal Enthalpies -673.666933 Eh
Sum of electronic and thermal Free Energies -673.726820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0174 -0.8058 -3.1899 3.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9822 -99.3525 -93.4987 6.2863 0.9760 -5.4197

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