GENERAL INFO

Title: 000244449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO5
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: -1086.21066620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6461 0.0035 -1.4915 5.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7938 -130.4864 -135.3382 -9.5467 -3.7175 -5.2730

JOB |

Energies

Energy Value Units
SCF Done: -1086.21066158 Eh
Zero-point correction 0.283219 Eh
Thermal correction to Energy 0.305031 Eh
Thermal correction to Enthalpy 0.305976 Eh
Thermal correction to Gibbs Free Energy 0.229435 Eh
Sum of electronic and zero-point Energies -1085.927442 Eh
Sum of electronic and thermal Energies -1085.905630 Eh
Sum of electronic and thermal Enthalpies -1085.904686 Eh
Sum of electronic and thermal Free Energies -1085.981227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6711 0.1200 1.3894 5.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1649 -130.3492 -134.5050 8.6313 -2.7338 5.0510

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