GENERAL INFO

Title: 000024187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -955.942659343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7122 -0.8686 0.8847 2.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4292 -118.2309 -129.9967 -10.6686 1.8551 -1.0616

JOB |

Energies

Energy Value Units
SCF Done: -955.942628892 Eh
Zero-point correction 0.351985 Eh
Thermal correction to Energy 0.372074 Eh
Thermal correction to Enthalpy 0.373018 Eh
Thermal correction to Gibbs Free Energy 0.303055 Eh
Sum of electronic and zero-point Energies -955.590643 Eh
Sum of electronic and thermal Energies -955.570555 Eh
Sum of electronic and thermal Enthalpies -955.569611 Eh
Sum of electronic and thermal Free Energies -955.639574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7381 0.9081 0.7562 2.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9190 -118.0635 -129.9047 -10.7705 -1.3881 0.7599

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