GENERAL INFO

Title: 000271481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.299729474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5118 0.9567 0.7679 4.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9905 -110.6943 -113.9212 14.5474 12.7773 -1.4462

JOB |

Energies

Energy Value Units
SCF Done: -789.299682671 Eh
Zero-point correction 0.339343 Eh
Thermal correction to Energy 0.356714 Eh
Thermal correction to Enthalpy 0.357659 Eh
Thermal correction to Gibbs Free Energy 0.295284 Eh
Sum of electronic and zero-point Energies -788.960339 Eh
Sum of electronic and thermal Energies -788.942968 Eh
Sum of electronic and thermal Enthalpies -788.942024 Eh
Sum of electronic and thermal Free Energies -789.004399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4924 0.9198 0.9130 4.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9278 -110.5078 -114.7697 14.5668 13.1814 -1.8394

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