GENERAL INFO

Title: 000040228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 2
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: -860.883573255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6801 3.3705 0.0068 4.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4237 -124.9663 -115.5550 -8.3835 2.5637 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -860.883568040 Eh
Zero-point correction 0.276034 Eh
Thermal correction to Energy 0.292854 Eh
Thermal correction to Enthalpy 0.293799 Eh
Thermal correction to Gibbs Free Energy 0.229412 Eh
Sum of electronic and zero-point Energies -860.607534 Eh
Sum of electronic and thermal Energies -860.590714 Eh
Sum of electronic and thermal Enthalpies -860.589770 Eh
Sum of electronic and thermal Free Energies -860.654156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7188 -3.3348 -0.1832 4.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2937 -124.1802 -115.5882 8.2614 -2.0883 -0.6522

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