GENERAL INFO

Title: 000216442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126505
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: -860.853881938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0366 -0.4032 1.1812 1.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8499 -108.0776 -111.2054 -0.2675 3.3066 -4.2348

JOB |

Energies

Energy Value Units
SCF Done: -860.853876521 Eh
Zero-point correction 0.272450 Eh
Thermal correction to Energy 0.290817 Eh
Thermal correction to Enthalpy 0.291761 Eh
Thermal correction to Gibbs Free Energy 0.222751 Eh
Sum of electronic and zero-point Energies -860.581427 Eh
Sum of electronic and thermal Energies -860.563060 Eh
Sum of electronic and thermal Enthalpies -860.562115 Eh
Sum of electronic and thermal Free Energies -860.631126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9996 0.7570 -1.0290 1.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6146 -106.1116 -113.6409 1.1044 -2.6771 -2.3547

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