GENERAL INFO

Title: 000253205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O6
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: -1030.11401798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 -0.1446 -2.6222 3.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4515 -112.4464 -120.7935 -19.4791 -7.6070 -5.7320

JOB |

Energies

Energy Value Units
SCF Done: -1030.11403639 Eh
Zero-point correction 0.345112 Eh
Thermal correction to Energy 0.368651 Eh
Thermal correction to Enthalpy 0.369595 Eh
Thermal correction to Gibbs Free Energy 0.288098 Eh
Sum of electronic and zero-point Energies -1029.768924 Eh
Sum of electronic and thermal Energies -1029.745385 Eh
Sum of electronic and thermal Enthalpies -1029.744441 Eh
Sum of electronic and thermal Free Energies -1029.825938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5689 0.3818 2.6482 3.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9106 -116.0793 -120.6528 19.3074 5.9263 -7.1031

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