GENERAL INFO

Title: 000274184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O7
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: -1104.05422542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 2.0606 3.8191 4.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8408 -117.0838 -126.8505 15.5257 2.3833 -5.7881

JOB |

Energies

Energy Value Units
SCF Done: -1104.05424283 Eh
Zero-point correction 0.325639 Eh
Thermal correction to Energy 0.349903 Eh
Thermal correction to Enthalpy 0.350848 Eh
Thermal correction to Gibbs Free Energy 0.267332 Eh
Sum of electronic and zero-point Energies -1103.728604 Eh
Sum of electronic and thermal Energies -1103.704339 Eh
Sum of electronic and thermal Enthalpies -1103.703395 Eh
Sum of electronic and thermal Free Energies -1103.786911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0490 0.3432 -4.3257 4.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1877 -116.9292 -130.5009 -12.3931 8.2654 2.1617

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