GENERAL INFO

Title: 000117212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89690
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: -881.006486096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4408 0.1658 0.0242 0.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5014 -99.3636 -117.1029 1.6746 -19.7396 2.9998

JOB |

Energies

Energy Value Units
SCF Done: -881.006424005 Eh
Zero-point correction 0.358185 Eh
Thermal correction to Energy 0.379922 Eh
Thermal correction to Enthalpy 0.380866 Eh
Thermal correction to Gibbs Free Energy 0.303502 Eh
Sum of electronic and zero-point Energies -880.648239 Eh
Sum of electronic and thermal Energies -880.626502 Eh
Sum of electronic and thermal Enthalpies -880.625558 Eh
Sum of electronic and thermal Free Energies -880.702922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4187 -0.2163 -0.0126 0.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5887 -99.5203 -117.8987 -1.4301 19.0911 4.8423

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