GENERAL INFO

Title: 000117226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -957.032796222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3846 -0.4815 -0.3687 0.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3437 -111.8689 -127.1035 4.0549 8.8691 -15.7587

JOB |

Energies

Energy Value Units
SCF Done: -957.032840798 Eh
Zero-point correction 0.367416 Eh
Thermal correction to Energy 0.391060 Eh
Thermal correction to Enthalpy 0.392004 Eh
Thermal correction to Gibbs Free Energy 0.310109 Eh
Sum of electronic and zero-point Energies -956.665424 Eh
Sum of electronic and thermal Energies -956.641781 Eh
Sum of electronic and thermal Enthalpies -956.640837 Eh
Sum of electronic and thermal Free Energies -956.722732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 -0.3955 0.3808 0.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9341 -111.4166 -129.1009 -3.2208 6.0261 16.2240

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