GENERAL INFO

Title: 000281948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191652
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: -1214.42704835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7681 0.9927 -2.3312 5.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4165 -161.2847 -144.4093 1.4237 -23.9020 2.5829

JOB |

Energies

Energy Value Units
SCF Done: -1214.42693359 Eh
Zero-point correction 0.277655 Eh
Thermal correction to Energy 0.297572 Eh
Thermal correction to Enthalpy 0.298516 Eh
Thermal correction to Gibbs Free Energy 0.226179 Eh
Sum of electronic and zero-point Energies -1214.149279 Eh
Sum of electronic and thermal Energies -1214.129362 Eh
Sum of electronic and thermal Enthalpies -1214.128418 Eh
Sum of electronic and thermal Free Energies -1214.200755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4409 1.0782 2.8751 5.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8308 -160.9706 -139.7416 -1.7156 -21.3068 -1.9413

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