GENERAL INFO

Title: 000263932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O7
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: -1214.67252236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3822 -1.9458 -2.2474 2.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2968 -132.5613 -151.1663 -20.4194 5.7912 -2.3129

JOB |

Energies

Energy Value Units
SCF Done: -1214.67253107 Eh
Zero-point correction 0.278307 Eh
Thermal correction to Energy 0.300667 Eh
Thermal correction to Enthalpy 0.301611 Eh
Thermal correction to Gibbs Free Energy 0.222737 Eh
Sum of electronic and zero-point Energies -1214.394224 Eh
Sum of electronic and thermal Energies -1214.371864 Eh
Sum of electronic and thermal Enthalpies -1214.370920 Eh
Sum of electronic and thermal Free Energies -1214.449795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5278 1.4673 -2.5597 2.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9116 -135.4377 -151.3404 -18.7160 -1.8477 -1.2409

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