GENERAL INFO

Title: 000224118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO4
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: -1010.03257413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5648 6.0034 1.6537 6.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7714 -125.8991 -132.8229 4.3881 -6.8047 2.9195

JOB |

Energies

Energy Value Units
SCF Done: -1010.03257050 Eh
Zero-point correction 0.262025 Eh
Thermal correction to Energy 0.280697 Eh
Thermal correction to Enthalpy 0.281641 Eh
Thermal correction to Gibbs Free Energy 0.212199 Eh
Sum of electronic and zero-point Energies -1009.770545 Eh
Sum of electronic and thermal Energies -1009.751874 Eh
Sum of electronic and thermal Enthalpies -1009.750930 Eh
Sum of electronic and thermal Free Energies -1009.820372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 -6.0713 -1.3651 6.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5437 -125.2703 -132.8380 -5.3943 6.9167 2.9360

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