GENERAL INFO

Title: 000092910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 4 O 3
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: -953.298084558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0379 3.1800 -2.4875 7.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5414 -113.9696 -129.7416 8.3395 -9.5093 -1.9180

JOB |

Energies

Energy Value Units
SCF Done: -953.298095167 Eh
Zero-point correction 0.373177 Eh
Thermal correction to Energy 0.394704 Eh
Thermal correction to Enthalpy 0.395648 Eh
Thermal correction to Gibbs Free Energy 0.320015 Eh
Sum of electronic and zero-point Energies -952.924918 Eh
Sum of electronic and thermal Energies -952.903391 Eh
Sum of electronic and thermal Enthalpies -952.902447 Eh
Sum of electronic and thermal Free Energies -952.978080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0495 -3.6148 -1.7580 7.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4647 -113.0908 -129.8339 11.0112 6.9090 -2.2540

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