GENERAL INFO

Title: 000241108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148140
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: -676.300700290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4613 -1.0094 1.3905 1.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9362 -102.6771 -100.7431 -5.7743 6.6786 4.5628

JOB |

Energies

Energy Value Units
SCF Done: -676.300690672 Eh
Zero-point correction 0.344743 Eh
Thermal correction to Energy 0.360752 Eh
Thermal correction to Enthalpy 0.361696 Eh
Thermal correction to Gibbs Free Energy 0.300818 Eh
Sum of electronic and zero-point Energies -675.955948 Eh
Sum of electronic and thermal Energies -675.939938 Eh
Sum of electronic and thermal Enthalpies -675.938994 Eh
Sum of electronic and thermal Free Energies -675.999873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 1.3968 1.0415 1.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9517 -104.7053 -97.6938 -7.9669 -4.9067 -2.5255

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