GENERAL INFO

Title: 000219976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O7
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: -1142.03882206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4414 3.3571 -2.1327 5.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3072 -127.0831 -138.3883 -14.1005 7.0521 -0.9014

JOB |

Energies

Energy Value Units
SCF Done: -1142.03877894 Eh
Zero-point correction 0.333726 Eh
Thermal correction to Energy 0.355943 Eh
Thermal correction to Enthalpy 0.356888 Eh
Thermal correction to Gibbs Free Energy 0.280375 Eh
Sum of electronic and zero-point Energies -1141.705053 Eh
Sum of electronic and thermal Energies -1141.682836 Eh
Sum of electronic and thermal Enthalpies -1141.681891 Eh
Sum of electronic and thermal Free Energies -1141.758404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4630 -3.5158 -1.8181 5.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1741 -126.3367 -138.9964 -14.4289 -4.8176 -0.2953

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