GENERAL INFO

Title: 000236934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144892
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: -860.816469198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5477 -1.9478 -0.1655 2.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8031 -103.1388 -122.5686 0.7393 0.6713 8.5190

JOB |

Energies

Energy Value Units
SCF Done: -860.816459986 Eh
Zero-point correction 0.273042 Eh
Thermal correction to Energy 0.290601 Eh
Thermal correction to Enthalpy 0.291546 Eh
Thermal correction to Gibbs Free Energy 0.225377 Eh
Sum of electronic and zero-point Energies -860.543418 Eh
Sum of electronic and thermal Energies -860.525859 Eh
Sum of electronic and thermal Enthalpies -860.524914 Eh
Sum of electronic and thermal Free Energies -860.591083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6032 1.2449 0.0549 2.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9583 -97.8356 -123.5697 -0.9612 5.6148 3.8463

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