GENERAL INFO

Title: 000099692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1025.18179408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2562 3.4558 -5.0762 6.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6888 -112.0050 -118.0441 -6.8970 -10.1056 -8.3733

JOB |

Energies

Energy Value Units
SCF Done: -1025.18178264 Eh
Zero-point correction 0.253873 Eh
Thermal correction to Energy 0.273646 Eh
Thermal correction to Enthalpy 0.274590 Eh
Thermal correction to Gibbs Free Energy 0.204079 Eh
Sum of electronic and zero-point Energies -1024.927910 Eh
Sum of electronic and thermal Energies -1024.908137 Eh
Sum of electronic and thermal Enthalpies -1024.907193 Eh
Sum of electronic and thermal Free Energies -1024.977704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1118 -2.8741 5.5114 6.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9495 -115.4805 -116.7476 8.9156 7.7930 -8.3109

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