GENERAL INFO

Title: 000252778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4
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: -893.364763440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4175 -6.9215 1.6414 7.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0296 -105.1616 -112.0734 2.2071 0.0214 6.4697

JOB |

Energies

Energy Value Units
SCF Done: -893.364766435 Eh
Zero-point correction 0.199255 Eh
Thermal correction to Energy 0.213925 Eh
Thermal correction to Enthalpy 0.214869 Eh
Thermal correction to Gibbs Free Energy 0.157710 Eh
Sum of electronic and zero-point Energies -893.165511 Eh
Sum of electronic and thermal Energies -893.150841 Eh
Sum of electronic and thermal Enthalpies -893.149897 Eh
Sum of electronic and thermal Free Energies -893.207056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1543 6.9788 1.6045 7.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8156 -104.0518 -112.0184 1.6548 -0.0291 -6.2321

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