GENERAL INFO

Title: 000261964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O4
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: -955.849336104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0181 -0.4342 -2.2281 2.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1760 -127.3683 -119.8031 0.6336 -0.3797 1.4102

JOB |

Energies

Energy Value Units
SCF Done: -955.849405486 Eh
Zero-point correction 0.345613 Eh
Thermal correction to Energy 0.368564 Eh
Thermal correction to Enthalpy 0.369508 Eh
Thermal correction to Gibbs Free Energy 0.293555 Eh
Sum of electronic and zero-point Energies -955.503792 Eh
Sum of electronic and thermal Energies -955.480841 Eh
Sum of electronic and thermal Enthalpies -955.479897 Eh
Sum of electronic and thermal Free Energies -955.555851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0024 -2.2709 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2009 -127.5906 -119.0186 1.2180 0.0132 0.0228

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