GENERAL INFO

Title: 000283146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180422
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: -860.873780683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5584 1.2085 2.9666 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7625 -104.0537 -125.1171 -7.0076 -2.5877 -5.5990

JOB |

Energies

Energy Value Units
SCF Done: -860.873765883 Eh
Zero-point correction 0.274236 Eh
Thermal correction to Energy 0.291435 Eh
Thermal correction to Enthalpy 0.292379 Eh
Thermal correction to Gibbs Free Energy 0.229014 Eh
Sum of electronic and zero-point Energies -860.599530 Eh
Sum of electronic and thermal Energies -860.582331 Eh
Sum of electronic and thermal Enthalpies -860.581387 Eh
Sum of electronic and thermal Free Energies -860.644751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 1.5466 2.8625 3.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4615 -105.8504 -124.2500 -6.3594 -1.0098 -7.3626

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