GENERAL INFO

Title: 000238863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O6
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: -1214.33224855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2858 -0.8611 -4.5384 7.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7711 -129.3761 -151.1765 17.1094 10.7354 -10.1542

JOB |

Energies

Energy Value Units
SCF Done: -1214.33223159 Eh
Zero-point correction 0.263176 Eh
Thermal correction to Energy 0.284256 Eh
Thermal correction to Enthalpy 0.285201 Eh
Thermal correction to Gibbs Free Energy 0.209901 Eh
Sum of electronic and zero-point Energies -1214.069056 Eh
Sum of electronic and thermal Energies -1214.047975 Eh
Sum of electronic and thermal Enthalpies -1214.047031 Eh
Sum of electronic and thermal Free Energies -1214.122330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8587 0.8487 3.7728 7.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6747 -130.8471 -148.8455 -19.2934 -11.4534 -6.2803

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