GENERAL INFO

Title: 000034188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 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: -803.476614788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4376 -0.4184 -0.6600 0.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9747 -106.5717 -101.8466 -1.8893 -3.7139 3.5910

JOB |

Energies

Energy Value Units
SCF Done: -803.476614374 Eh
Zero-point correction 0.309663 Eh
Thermal correction to Energy 0.329086 Eh
Thermal correction to Enthalpy 0.330030 Eh
Thermal correction to Gibbs Free Energy 0.261031 Eh
Sum of electronic and zero-point Energies -803.166951 Eh
Sum of electronic and thermal Energies -803.147528 Eh
Sum of electronic and thermal Enthalpies -803.146584 Eh
Sum of electronic and thermal Free Energies -803.215583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4260 0.5735 0.5400 0.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0464 -104.5388 -103.8046 2.6961 3.0818 4.3234

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