GENERAL INFO

Title: 000214584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127929
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: -954.708719138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1846 0.6049 1.9253 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9232 -115.3477 -117.1713 6.6224 3.9380 -2.9466

JOB |

Energies

Energy Value Units
SCF Done: -954.708770082 Eh
Zero-point correction 0.327158 Eh
Thermal correction to Energy 0.347584 Eh
Thermal correction to Enthalpy 0.348528 Eh
Thermal correction to Gibbs Free Energy 0.277073 Eh
Sum of electronic and zero-point Energies -954.381612 Eh
Sum of electronic and thermal Energies -954.361186 Eh
Sum of electronic and thermal Enthalpies -954.360242 Eh
Sum of electronic and thermal Free Energies -954.431698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9565 0.8850 1.9433 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9959 -117.0964 -117.1318 6.7014 3.0201 -3.6921

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