GENERAL INFO

Title: 000117261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89646
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: -880.992924603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6220 -1.0858 0.5847 3.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0609 -98.6296 -113.6178 -10.8539 -10.5281 0.8360

JOB |

Energies

Energy Value Units
SCF Done: -880.992880893 Eh
Zero-point correction 0.357772 Eh
Thermal correction to Energy 0.380146 Eh
Thermal correction to Enthalpy 0.381090 Eh
Thermal correction to Gibbs Free Energy 0.305022 Eh
Sum of electronic and zero-point Energies -880.635109 Eh
Sum of electronic and thermal Energies -880.612735 Eh
Sum of electronic and thermal Enthalpies -880.611791 Eh
Sum of electronic and thermal Free Energies -880.687859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 3.8158 0.0720 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6637 -113.5474 -116.3122 7.2011 2.2901 10.1301

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