GENERAL INFO

Title: 000090019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3 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: -936.238302599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 0.0052 -0.5784 0.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2299 -122.8940 -113.7902 -2.0535 47.0332 -3.5550

JOB |

Energies

Energy Value Units
SCF Done: -936.238302826 Eh
Zero-point correction 0.375946 Eh
Thermal correction to Energy 0.399846 Eh
Thermal correction to Enthalpy 0.400790 Eh
Thermal correction to Gibbs Free Energy 0.315536 Eh
Sum of electronic and zero-point Energies -935.862357 Eh
Sum of electronic and thermal Energies -935.838457 Eh
Sum of electronic and thermal Enthalpies -935.837512 Eh
Sum of electronic and thermal Free Energies -935.922767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7489 -0.0594 -0.5549 0.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6322 -122.1419 -117.1234 -6.6260 -45.4338 4.1984

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