GENERAL INFO

Title: 000101553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 1
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: -789.298239411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7595 -2.7580 -1.4803 3.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9464 -108.2751 -118.4209 -3.0998 -4.3869 -4.1915

JOB |

Energies

Energy Value Units
SCF Done: -789.298285301 Eh
Zero-point correction 0.337448 Eh
Thermal correction to Energy 0.355526 Eh
Thermal correction to Enthalpy 0.356470 Eh
Thermal correction to Gibbs Free Energy 0.289515 Eh
Sum of electronic and zero-point Energies -788.960837 Eh
Sum of electronic and thermal Energies -788.942760 Eh
Sum of electronic and thermal Enthalpies -788.941816 Eh
Sum of electronic and thermal Free Energies -789.008770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7303 2.6817 -1.6453 3.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8732 -107.8798 -118.9454 -2.8558 4.3545 3.6891

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