GENERAL INFO

Title: 000299094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188338
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: -954.587746717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3926 -0.7223 0.7317 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7512 -119.4000 -118.6910 -6.9744 8.7367 4.0846

JOB |

Energies

Energy Value Units
SCF Done: -954.587699367 Eh
Zero-point correction 0.322888 Eh
Thermal correction to Energy 0.343254 Eh
Thermal correction to Enthalpy 0.344198 Eh
Thermal correction to Gibbs Free Energy 0.273084 Eh
Sum of electronic and zero-point Energies -954.264812 Eh
Sum of electronic and thermal Energies -954.244445 Eh
Sum of electronic and thermal Enthalpies -954.243501 Eh
Sum of electronic and thermal Free Energies -954.314615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3823 1.0138 -0.3751 5.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3524 -117.1208 -121.5362 -5.3293 10.2409 3.8494

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