GENERAL INFO

Title: 000121936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 7
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: -1065.95370770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2611 0.6472 1.6762 2.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0742 -99.0858 -134.8449 12.5380 8.5007 -16.6133

JOB |

Energies

Energy Value Units
SCF Done: -1065.95355075 Eh
Zero-point correction 0.323136 Eh
Thermal correction to Energy 0.344129 Eh
Thermal correction to Enthalpy 0.345073 Eh
Thermal correction to Gibbs Free Energy 0.271115 Eh
Sum of electronic and zero-point Energies -1065.630415 Eh
Sum of electronic and thermal Energies -1065.609422 Eh
Sum of electronic and thermal Enthalpies -1065.608477 Eh
Sum of electronic and thermal Free Energies -1065.682436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1323 -1.0129 1.5848 2.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8443 -108.8325 -124.7941 9.5370 -8.0954 24.3332

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