GENERAL INFO

Title: 000229451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O4
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: -879.777861138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6452 2.5528 -1.9424 4.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4025 -119.7308 -112.8826 -6.4541 5.5332 -8.4647

JOB |

Energies

Energy Value Units
SCF Done: -879.777800910 Eh
Zero-point correction 0.335125 Eh
Thermal correction to Energy 0.355693 Eh
Thermal correction to Enthalpy 0.356637 Eh
Thermal correction to Gibbs Free Energy 0.283835 Eh
Sum of electronic and zero-point Energies -879.442676 Eh
Sum of electronic and thermal Energies -879.422108 Eh
Sum of electronic and thermal Enthalpies -879.421163 Eh
Sum of electronic and thermal Free Energies -879.493966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7816 -2.5725 -1.7124 4.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2229 -119.7752 -113.8232 -8.1616 -2.9956 7.3428

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