GENERAL INFO

Title: 000076472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -881.002747757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0028 -0.0036 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1877 -110.6075 -110.9991 -20.7635 -12.2900 -9.0015

JOB |

Energies

Energy Value Units
SCF Done: -881.002736421 Eh
Zero-point correction 0.359026 Eh
Thermal correction to Energy 0.381528 Eh
Thermal correction to Enthalpy 0.382472 Eh
Thermal correction to Gibbs Free Energy 0.300258 Eh
Sum of electronic and zero-point Energies -880.643710 Eh
Sum of electronic and thermal Energies -880.621208 Eh
Sum of electronic and thermal Enthalpies -880.620264 Eh
Sum of electronic and thermal Free Energies -880.702478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 0.0029 0.0036 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4113 -111.3744 -111.0041 20.7115 -12.0439 9.2702

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