GENERAL INFO

Title: 000273520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O4
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: -992.684140964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7005 4.1283 1.5998 4.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6731 -143.6108 -119.8485 20.7424 9.8109 -6.8602

JOB |

Energies

Energy Value Units
SCF Done: -992.684187600 Eh
Zero-point correction 0.330761 Eh
Thermal correction to Energy 0.352744 Eh
Thermal correction to Enthalpy 0.353688 Eh
Thermal correction to Gibbs Free Energy 0.275629 Eh
Sum of electronic and zero-point Energies -992.353426 Eh
Sum of electronic and thermal Energies -992.331443 Eh
Sum of electronic and thermal Enthalpies -992.330499 Eh
Sum of electronic and thermal Free Energies -992.408558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 -4.2147 1.3941 4.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9986 -145.5976 -119.1376 20.7271 -8.8213 5.7924

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