GENERAL INFO

Title: 000278277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO6
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: -1160.14260038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 4.3787 3.4392 5.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5611 -135.3192 -139.6002 14.1567 12.4500 -8.0989

JOB |

Energies

Energy Value Units
SCF Done: -1160.14255408 Eh
Zero-point correction 0.266400 Eh
Thermal correction to Energy 0.286839 Eh
Thermal correction to Enthalpy 0.287783 Eh
Thermal correction to Gibbs Free Energy 0.214922 Eh
Sum of electronic and zero-point Energies -1159.876155 Eh
Sum of electronic and thermal Energies -1159.855715 Eh
Sum of electronic and thermal Enthalpies -1159.854771 Eh
Sum of electronic and thermal Free Energies -1159.927632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4160 3.9376 3.7939 5.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7326 -130.9083 -140.8634 14.6891 14.6040 -6.0160

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