GENERAL INFO

Title: 000113947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94279
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: -881.001054124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7994 2.8842 2.2077 4.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3816 -121.4618 -117.1504 4.7310 -0.1240 0.6153

JOB |

Energies

Energy Value Units
SCF Done: -881.000950148 Eh
Zero-point correction 0.359090 Eh
Thermal correction to Energy 0.381063 Eh
Thermal correction to Enthalpy 0.382007 Eh
Thermal correction to Gibbs Free Energy 0.306255 Eh
Sum of electronic and zero-point Energies -880.641860 Eh
Sum of electronic and thermal Energies -880.619887 Eh
Sum of electronic and thermal Enthalpies -880.618943 Eh
Sum of electronic and thermal Free Energies -880.694695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 -3.6041 1.0450 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2022 -119.4699 -118.1471 7.3236 1.7501 -1.7819

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