GENERAL INFO

Title: 000216182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -788.091886317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 -0.9137 -1.1428 1.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8144 -103.0914 -110.3585 -6.8284 -3.4817 -0.5167

JOB |

Energies

Energy Value Units
SCF Done: -788.091947504 Eh
Zero-point correction 0.317485 Eh
Thermal correction to Energy 0.334060 Eh
Thermal correction to Enthalpy 0.335004 Eh
Thermal correction to Gibbs Free Energy 0.269497 Eh
Sum of electronic and zero-point Energies -787.774462 Eh
Sum of electronic and thermal Energies -787.757887 Eh
Sum of electronic and thermal Enthalpies -787.756943 Eh
Sum of electronic and thermal Free Energies -787.822450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 0.1151 1.4700 1.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6078 -106.8619 -107.7461 3.4470 -7.9944 -2.7115

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