GENERAL INFO

Title: 000227698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142974
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: -673.957119238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8893 2.3538 2.6139 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8460 -93.0849 -99.3218 -2.3746 -2.0248 3.5430

JOB |

Energies

Energy Value Units
SCF Done: -673.957143266 Eh
Zero-point correction 0.294129 Eh
Thermal correction to Energy 0.311923 Eh
Thermal correction to Enthalpy 0.312867 Eh
Thermal correction to Gibbs Free Energy 0.247472 Eh
Sum of electronic and zero-point Energies -673.663014 Eh
Sum of electronic and thermal Energies -673.645220 Eh
Sum of electronic and thermal Enthalpies -673.644276 Eh
Sum of electronic and thermal Free Energies -673.709671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7033 3.4841 0.7280 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2782 -92.0238 -100.0964 -3.7685 -1.2673 -0.9691

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