GENERAL INFO

Title: 000286161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4
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: -954.624336833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2979 4.7740 2.3455 5.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6656 -121.4082 -116.1131 6.4061 -0.0801 0.1499

JOB |

Energies

Energy Value Units
SCF Done: -954.624331841 Eh
Zero-point correction 0.324538 Eh
Thermal correction to Energy 0.346005 Eh
Thermal correction to Enthalpy 0.346949 Eh
Thermal correction to Gibbs Free Energy 0.271190 Eh
Sum of electronic and zero-point Energies -954.299793 Eh
Sum of electronic and thermal Energies -954.278327 Eh
Sum of electronic and thermal Enthalpies -954.277383 Eh
Sum of electronic and thermal Free Energies -954.353142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3120 -5.2768 0.6412 5.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7821 -120.5489 -117.6756 -5.2999 2.9828 2.5712

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