GENERAL INFO

Title: 000290055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.096656382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8984 2.0878 1.8339 3.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6755 -108.3096 -111.7867 5.6032 5.0818 -0.7613

JOB |

Energies

Energy Value Units
SCF Done: -788.096614663 Eh
Zero-point correction 0.312395 Eh
Thermal correction to Energy 0.330846 Eh
Thermal correction to Enthalpy 0.331791 Eh
Thermal correction to Gibbs Free Energy 0.262635 Eh
Sum of electronic and zero-point Energies -787.784219 Eh
Sum of electronic and thermal Energies -787.765768 Eh
Sum of electronic and thermal Enthalpies -787.764824 Eh
Sum of electronic and thermal Free Energies -787.833980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8776 -2.4038 -1.4214 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8387 -107.4137 -111.9007 -6.3205 -4.1539 -1.0499

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