GENERAL INFO

Title: 000177138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -786.941169686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9537 -0.5958 3.4104 3.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3942 -103.8729 -109.6183 -6.0397 -2.7100 -5.4327

JOB |

Energies

Energy Value Units
SCF Done: -786.941207456 Eh
Zero-point correction 0.294645 Eh
Thermal correction to Energy 0.311084 Eh
Thermal correction to Enthalpy 0.312028 Eh
Thermal correction to Gibbs Free Energy 0.249380 Eh
Sum of electronic and zero-point Energies -786.646562 Eh
Sum of electronic and thermal Energies -786.630124 Eh
Sum of electronic and thermal Enthalpies -786.629180 Eh
Sum of electronic and thermal Free Energies -786.691828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9606 -0.0462 3.4581 3.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3376 -106.6903 -109.2642 -5.0867 -1.4314 -5.8684

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