GENERAL INFO

Title: 000295933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.044590346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7536 4.2899 -1.2210 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1968 -105.4126 -122.7259 0.8938 4.6096 2.6268

JOB |

Energies

Energy Value Units
SCF Done: -936.044587831 Eh
Zero-point correction 0.279676 Eh
Thermal correction to Energy 0.297629 Eh
Thermal correction to Enthalpy 0.298573 Eh
Thermal correction to Gibbs Free Energy 0.234745 Eh
Sum of electronic and zero-point Energies -935.764912 Eh
Sum of electronic and thermal Energies -935.746959 Eh
Sum of electronic and thermal Enthalpies -935.746014 Eh
Sum of electronic and thermal Free Energies -935.809843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7917 4.2807 1.1977 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1642 -105.3874 -122.6947 -0.3613 4.6498 -2.7221

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