GENERAL INFO

Title: 000049393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 7
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: -1138.32372424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4380 4.1555 0.5052 5.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6588 -131.2000 -128.0079 23.6183 -5.7837 -2.9528

JOB |

Energies

Energy Value Units
SCF Done: -1138.32368923 Eh
Zero-point correction 0.266068 Eh
Thermal correction to Energy 0.285818 Eh
Thermal correction to Enthalpy 0.286762 Eh
Thermal correction to Gibbs Free Energy 0.215717 Eh
Sum of electronic and zero-point Energies -1138.057621 Eh
Sum of electronic and thermal Energies -1138.037871 Eh
Sum of electronic and thermal Enthalpies -1138.036927 Eh
Sum of electronic and thermal Free Energies -1138.107972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4696 4.0390 -0.9967 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8020 -129.2558 -128.3348 -24.0682 -2.8106 4.0459

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