GENERAL INFO

Title: 000291456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O5
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: -1063.05250171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8874 -1.0055 -0.2401 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9789 -144.0099 -116.7549 26.8161 -1.4779 8.5125

JOB |

Energies

Energy Value Units
SCF Done: -1063.05250154 Eh
Zero-point correction 0.246448 Eh
Thermal correction to Energy 0.265879 Eh
Thermal correction to Enthalpy 0.266823 Eh
Thermal correction to Gibbs Free Energy 0.196605 Eh
Sum of electronic and zero-point Energies -1062.806053 Eh
Sum of electronic and thermal Energies -1062.786623 Eh
Sum of electronic and thermal Enthalpies -1062.785678 Eh
Sum of electronic and thermal Free Energies -1062.855897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9334 -0.8421 0.4280 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6041 -147.3751 -115.1256 -24.7165 5.3713 2.7541

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