GENERAL INFO

Title: 000279643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175264
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: -860.822879257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3922 4.0207 1.0299 4.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4119 -116.9333 -122.6419 17.2053 0.2510 0.4566

JOB |

Energies

Energy Value Units
SCF Done: -860.822818694 Eh
Zero-point correction 0.272669 Eh
Thermal correction to Energy 0.290277 Eh
Thermal correction to Enthalpy 0.291222 Eh
Thermal correction to Gibbs Free Energy 0.226463 Eh
Sum of electronic and zero-point Energies -860.550150 Eh
Sum of electronic and thermal Energies -860.532541 Eh
Sum of electronic and thermal Enthalpies -860.531597 Eh
Sum of electronic and thermal Free Energies -860.596355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5401 4.1179 0.3618 4.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0824 -117.3779 -122.7890 15.6555 -1.9399 -0.6578

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