GENERAL INFO

Title: 000234960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28N2O4
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: -883.274678686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 0.8608 -2.5409 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1412 -103.3086 -130.4143 13.6931 -0.6149 2.4718

JOB |

Energies

Energy Value Units
SCF Done: -883.274646444 Eh
Zero-point correction 0.400090 Eh
Thermal correction to Energy 0.423089 Eh
Thermal correction to Enthalpy 0.424034 Eh
Thermal correction to Gibbs Free Energy 0.347479 Eh
Sum of electronic and zero-point Energies -882.874557 Eh
Sum of electronic and thermal Energies -882.851557 Eh
Sum of electronic and thermal Enthalpies -882.850613 Eh
Sum of electronic and thermal Free Energies -882.927167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 -2.5184 -0.7548 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6991 -123.2745 -110.1162 8.6133 -10.5335 -12.1931

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