GENERAL INFO

Title: 000085336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 3
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: -934.860840111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 3.3866 2.7191 4.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2016 -108.1432 -122.7816 -15.2806 0.1226 -4.3965

JOB |

Energies

Energy Value Units
SCF Done: -934.860836490 Eh
Zero-point correction 0.257609 Eh
Thermal correction to Energy 0.274945 Eh
Thermal correction to Enthalpy 0.275890 Eh
Thermal correction to Gibbs Free Energy 0.211515 Eh
Sum of electronic and zero-point Energies -934.603227 Eh
Sum of electronic and thermal Energies -934.585891 Eh
Sum of electronic and thermal Enthalpies -934.584947 Eh
Sum of electronic and thermal Free Energies -934.649321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0939 -3.2945 2.8204 4.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4987 -107.3811 -123.0406 -15.3492 0.2713 3.9191

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