GENERAL INFO

Title: 000146066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 9
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: -1251.92281606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4399 -0.5970 -4.0161 4.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8643 -131.4169 -131.2475 -9.6436 -3.2198 11.7459

JOB |

Energies

Energy Value Units
SCF Done: -1251.92274810 Eh
Zero-point correction 0.292303 Eh
Thermal correction to Energy 0.314445 Eh
Thermal correction to Enthalpy 0.315389 Eh
Thermal correction to Gibbs Free Energy 0.241162 Eh
Sum of electronic and zero-point Energies -1251.630445 Eh
Sum of electronic and thermal Energies -1251.608303 Eh
Sum of electronic and thermal Enthalpies -1251.607359 Eh
Sum of electronic and thermal Free Energies -1251.681586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5294 -1.7682 -3.6188 4.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6728 -127.9777 -137.2744 -13.7938 0.5845 10.7587

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