GENERAL INFO

Title: 000230000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O6
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: -1063.31030454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1961 -1.3932 1.1158 2.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6342 -125.6050 -140.8382 -2.3945 6.3699 10.0902

JOB |

Energies

Energy Value Units
SCF Done: -1063.31028467 Eh
Zero-point correction 0.260889 Eh
Thermal correction to Energy 0.281152 Eh
Thermal correction to Enthalpy 0.282096 Eh
Thermal correction to Gibbs Free Energy 0.207935 Eh
Sum of electronic and zero-point Energies -1063.049396 Eh
Sum of electronic and thermal Energies -1063.029132 Eh
Sum of electronic and thermal Enthalpies -1063.028188 Eh
Sum of electronic and thermal Free Energies -1063.102350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2134 -1.5147 0.9043 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6375 -144.7462 -120.8447 4.9638 -1.4898 4.3400

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