GENERAL INFO

Title: 000278285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177113
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: -1158.95540611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 1.9920 -4.7146 5.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0919 -145.3876 -141.3337 -8.9888 11.3147 -6.1696

JOB |

Energies

Energy Value Units
SCF Done: -1158.95538346 Eh
Zero-point correction 0.246136 Eh
Thermal correction to Energy 0.265604 Eh
Thermal correction to Enthalpy 0.266549 Eh
Thermal correction to Gibbs Free Energy 0.195673 Eh
Sum of electronic and zero-point Energies -1158.709248 Eh
Sum of electronic and thermal Energies -1158.689779 Eh
Sum of electronic and thermal Enthalpies -1158.688835 Eh
Sum of electronic and thermal Free Energies -1158.759711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4689 1.8654 -4.7629 5.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7958 -144.3917 -141.9590 -10.8205 10.7229 -6.6348

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