GENERAL INFO

Title: 000205963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O7
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: -1067.08722565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1837 -1.9728 -3.1237 7.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2299 -113.5798 -128.5301 -11.1808 -0.2495 -3.7678

JOB |

Energies

Energy Value Units
SCF Done: -1067.08714642 Eh
Zero-point correction 0.341902 Eh
Thermal correction to Energy 0.365814 Eh
Thermal correction to Enthalpy 0.366758 Eh
Thermal correction to Gibbs Free Energy 0.286242 Eh
Sum of electronic and zero-point Energies -1066.745244 Eh
Sum of electronic and thermal Energies -1066.721332 Eh
Sum of electronic and thermal Enthalpies -1066.720388 Eh
Sum of electronic and thermal Free Energies -1066.800905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6485 1.6057 4.1722 7.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4267 -119.4026 -122.8192 8.5685 -3.3223 -7.4282

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