GENERAL INFO

Title: 000272058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.915176528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9736 -2.3999 2.2096 4.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8346 -101.0767 -123.1000 -8.7200 10.0574 5.9580

JOB |

Energies

Energy Value Units
SCF Done: -860.915203618 Eh
Zero-point correction 0.276541 Eh
Thermal correction to Energy 0.293747 Eh
Thermal correction to Enthalpy 0.294691 Eh
Thermal correction to Gibbs Free Energy 0.230693 Eh
Sum of electronic and zero-point Energies -860.638663 Eh
Sum of electronic and thermal Energies -860.621457 Eh
Sum of electronic and thermal Enthalpies -860.620512 Eh
Sum of electronic and thermal Free Energies -860.684511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2792 2.1374 2.0405 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1601 -104.6474 -122.3591 -11.7465 -7.8011 -8.6334

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