GENERAL INFO

Title: 000252683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO6
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: -1159.11200845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0836 -3.0712 -1.6738 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3788 -137.4572 -140.4826 7.7513 4.3946 0.9912

JOB |

Energies

Energy Value Units
SCF Done: -1159.11202245 Eh
Zero-point correction 0.246679 Eh
Thermal correction to Energy 0.266755 Eh
Thermal correction to Enthalpy 0.267699 Eh
Thermal correction to Gibbs Free Energy 0.192552 Eh
Sum of electronic and zero-point Energies -1158.865343 Eh
Sum of electronic and thermal Energies -1158.845267 Eh
Sum of electronic and thermal Enthalpies -1158.844323 Eh
Sum of electronic and thermal Free Energies -1158.919470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0825 3.4998 -0.0138 6.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6194 -137.0176 -140.6455 8.4537 -0.0839 0.3395

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