GENERAL INFO

Title: 000156748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -935.047947490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3018 2.9415 -8.6615 9.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3699 -112.3933 -121.8194 -14.6306 23.5220 1.1995

JOB |

Energies

Energy Value Units
SCF Done: -935.047947499 Eh
Zero-point correction 0.349185 Eh
Thermal correction to Energy 0.370390 Eh
Thermal correction to Enthalpy 0.371334 Eh
Thermal correction to Gibbs Free Energy 0.297407 Eh
Sum of electronic and zero-point Energies -934.698762 Eh
Sum of electronic and thermal Energies -934.677558 Eh
Sum of electronic and thermal Enthalpies -934.676613 Eh
Sum of electronic and thermal Free Energies -934.750540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2074 3.5943 8.4369 9.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0198 -113.0810 -122.9256 16.3317 23.1347 -2.4670

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