GENERAL INFO

Title: 000190571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114289
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: -1086.30194347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 -1.7837 -1.6596 2.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0925 -119.3106 -140.3480 -0.2501 -15.3794 5.1045

JOB |

Energies

Energy Value Units
SCF Done: -1086.30196802 Eh
Zero-point correction 0.285993 Eh
Thermal correction to Energy 0.306702 Eh
Thermal correction to Enthalpy 0.307646 Eh
Thermal correction to Gibbs Free Energy 0.233102 Eh
Sum of electronic and zero-point Energies -1086.015975 Eh
Sum of electronic and thermal Energies -1085.995266 Eh
Sum of electronic and thermal Enthalpies -1085.994322 Eh
Sum of electronic and thermal Free Energies -1086.068866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3780 -2.5844 0.0929 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6158 -119.0083 -137.0801 7.9357 -13.2900 7.0769

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