GENERAL INFO

Title: 000293150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190792
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: -860.920577507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5773 1.0328 1.2529 4.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0131 -107.1354 -119.4029 1.0082 8.0789 -4.8967

JOB |

Energies

Energy Value Units
SCF Done: -860.920564007 Eh
Zero-point correction 0.274674 Eh
Thermal correction to Energy 0.292306 Eh
Thermal correction to Enthalpy 0.293250 Eh
Thermal correction to Gibbs Free Energy 0.227791 Eh
Sum of electronic and zero-point Energies -860.645890 Eh
Sum of electronic and thermal Energies -860.628258 Eh
Sum of electronic and thermal Enthalpies -860.627314 Eh
Sum of electronic and thermal Free Energies -860.692773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6128 -0.6561 1.3716 4.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2040 -105.8139 -120.5772 -0.7070 -8.1601 2.1436

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