GENERAL INFO

Title: 000276559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174650
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: -1086.29971882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0915 -0.6096 3.1268 5.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6481 -140.8820 -123.8045 16.1213 14.8811 5.1846

JOB |

Energies

Energy Value Units
SCF Done: -1086.29970637 Eh
Zero-point correction 0.287768 Eh
Thermal correction to Energy 0.307854 Eh
Thermal correction to Enthalpy 0.308798 Eh
Thermal correction to Gibbs Free Energy 0.238420 Eh
Sum of electronic and zero-point Energies -1086.011939 Eh
Sum of electronic and thermal Energies -1085.991853 Eh
Sum of electronic and thermal Enthalpies -1085.990908 Eh
Sum of electronic and thermal Free Energies -1086.061286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6301 2.1283 -0.9626 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1841 -132.4639 -131.5659 6.7624 -22.4146 -5.1905

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