GENERAL INFO

Title: 000073887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 4
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: -879.732243433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 0.0046 -0.0017 0.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8851 -97.8645 -114.2961 4.5674 -17.7275 10.1970

JOB |

Energies

Energy Value Units
SCF Done: -879.732294728 Eh
Zero-point correction 0.329514 Eh
Thermal correction to Energy 0.351525 Eh
Thermal correction to Enthalpy 0.352469 Eh
Thermal correction to Gibbs Free Energy 0.275121 Eh
Sum of electronic and zero-point Energies -879.402781 Eh
Sum of electronic and thermal Energies -879.380770 Eh
Sum of electronic and thermal Enthalpies -879.379826 Eh
Sum of electronic and thermal Free Energies -879.457174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 0.0055 0.0018 0.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4699 -96.9089 -114.6657 -2.8769 -18.5913 -8.3416

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