GENERAL INFO

Title: 000287153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O4
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: -880.855244560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0086 -1.2349 1.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1015 -101.1262 -103.8746 -8.5010 0.0398 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -880.855283822 Eh
Zero-point correction 0.360698 Eh
Thermal correction to Energy 0.380122 Eh
Thermal correction to Enthalpy 0.381066 Eh
Thermal correction to Gibbs Free Energy 0.311976 Eh
Sum of electronic and zero-point Energies -880.494586 Eh
Sum of electronic and thermal Energies -880.475162 Eh
Sum of electronic and thermal Enthalpies -880.474217 Eh
Sum of electronic and thermal Free Energies -880.543307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0019 1.2350 1.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2027 -103.0252 -103.8279 11.5399 0.0284 0.0006

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