GENERAL INFO

Title: 000289109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O8
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: -1213.49896123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7538 -4.0646 -5.5581 7.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5380 -114.6671 -137.4084 15.6045 5.5071 2.7286

JOB |

Energies

Energy Value Units
SCF Done: -1213.49901446 Eh
Zero-point correction 0.266806 Eh
Thermal correction to Energy 0.289758 Eh
Thermal correction to Enthalpy 0.290702 Eh
Thermal correction to Gibbs Free Energy 0.210570 Eh
Sum of electronic and zero-point Energies -1213.232209 Eh
Sum of electronic and thermal Energies -1213.209257 Eh
Sum of electronic and thermal Enthalpies -1213.208312 Eh
Sum of electronic and thermal Free Energies -1213.288444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0684 3.4987 5.8288 7.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4192 -116.8295 -135.9675 -16.3232 -4.9161 5.6881

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