GENERAL INFO

Title: 000124819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 6
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: -1063.21059262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6699 6.8710 -1.3986 9.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0489 -120.2871 -117.3040 2.3648 -14.1575 2.6781

JOB |

Energies

Energy Value Units
SCF Done: -1063.21058626 Eh
Zero-point correction 0.260921 Eh
Thermal correction to Energy 0.280499 Eh
Thermal correction to Enthalpy 0.281443 Eh
Thermal correction to Gibbs Free Energy 0.211034 Eh
Sum of electronic and zero-point Energies -1062.949666 Eh
Sum of electronic and thermal Energies -1062.930087 Eh
Sum of electronic and thermal Enthalpies -1062.929143 Eh
Sum of electronic and thermal Free Energies -1062.999553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8207 -4.1856 -3.8695 9.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6336 -117.6670 -121.2874 10.6238 16.9652 -5.2818

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