GENERAL INFO

Title: 000146979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 6
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: -1066.93853710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 -3.8402 -2.1599 4.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9466 -117.1984 -128.1031 -5.3101 6.5261 8.9790

JOB |

Energies

Energy Value Units
SCF Done: -1066.93850281 Eh
Zero-point correction 0.330221 Eh
Thermal correction to Energy 0.351638 Eh
Thermal correction to Enthalpy 0.352582 Eh
Thermal correction to Gibbs Free Energy 0.278078 Eh
Sum of electronic and zero-point Energies -1066.608282 Eh
Sum of electronic and thermal Energies -1066.586865 Eh
Sum of electronic and thermal Enthalpies -1066.585920 Eh
Sum of electronic and thermal Free Energies -1066.660425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9635 -3.5549 2.4811 4.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0741 -121.1958 -126.3580 8.5288 4.4466 -9.3899

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