GENERAL INFO

Title: 000225911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O6
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: -1102.52382634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8132 -3.4097 -1.5492 3.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1665 -129.8247 -129.8661 -19.9966 -7.5017 -6.7707

JOB |

Energies

Energy Value Units
SCF Done: -1102.52379508 Eh
Zero-point correction 0.287966 Eh
Thermal correction to Energy 0.309956 Eh
Thermal correction to Enthalpy 0.310900 Eh
Thermal correction to Gibbs Free Energy 0.233254 Eh
Sum of electronic and zero-point Energies -1102.235829 Eh
Sum of electronic and thermal Energies -1102.213840 Eh
Sum of electronic and thermal Enthalpies -1102.212895 Eh
Sum of electronic and thermal Free Energies -1102.290541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 -3.2357 -1.7478 3.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0550 -125.5444 -129.9171 -22.1236 -10.1798 -5.0776

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