GENERAL INFO

Title: 000267142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165371
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: -1214.64317936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -2.2055 -1.5315 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3057 -138.3338 -138.2598 13.5246 -9.5689 0.6434

JOB |

Energies

Energy Value Units
SCF Done: -1214.64313079 Eh
Zero-point correction 0.276451 Eh
Thermal correction to Energy 0.298665 Eh
Thermal correction to Enthalpy 0.299609 Eh
Thermal correction to Gibbs Free Energy 0.219681 Eh
Sum of electronic and zero-point Energies -1214.366680 Eh
Sum of electronic and thermal Energies -1214.344466 Eh
Sum of electronic and thermal Enthalpies -1214.343521 Eh
Sum of electronic and thermal Free Energies -1214.423449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 2.5619 -0.8105 2.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7608 -137.2864 -145.4701 -4.1875 2.0349 0.8839

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