GENERAL INFO

Title: 000224127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131212
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: -788.137092894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4414 -1.8633 -0.5160 3.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5055 -110.4384 -115.4050 0.2045 -1.0267 1.6322

JOB |

Energies

Energy Value Units
SCF Done: -788.137092671 Eh
Zero-point correction 0.315868 Eh
Thermal correction to Energy 0.333772 Eh
Thermal correction to Enthalpy 0.334716 Eh
Thermal correction to Gibbs Free Energy 0.269028 Eh
Sum of electronic and zero-point Energies -787.821224 Eh
Sum of electronic and thermal Energies -787.803321 Eh
Sum of electronic and thermal Enthalpies -787.802377 Eh
Sum of electronic and thermal Free Energies -787.868065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4410 1.8754 0.4729 3.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4065 -110.0780 -115.4666 0.0904 1.0432 1.5819

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