GENERAL INFO

Title: 000093913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 5
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: -1086.25891419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 2.0646 1.5609 2.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2184 -134.8712 -136.6673 5.2976 0.1872 2.7099

JOB |

Energies

Energy Value Units
SCF Done: -1086.25883948 Eh
Zero-point correction 0.288023 Eh
Thermal correction to Energy 0.306143 Eh
Thermal correction to Enthalpy 0.307087 Eh
Thermal correction to Gibbs Free Energy 0.239192 Eh
Sum of electronic and zero-point Energies -1085.970817 Eh
Sum of electronic and thermal Energies -1085.952696 Eh
Sum of electronic and thermal Enthalpies -1085.951752 Eh
Sum of electronic and thermal Free Energies -1086.019647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 -2.1498 -1.4428 2.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4145 -134.8314 -136.6838 -5.3327 2.9959 2.1900

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