GENERAL INFO

Title: 000048723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30140
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: -803.483882006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6688 1.1892 -0.0523 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9570 -102.1304 -112.9915 -6.9076 -0.4795 0.3932

JOB |

Energies

Energy Value Units
SCF Done: -803.483761838 Eh
Zero-point correction 0.311228 Eh
Thermal correction to Energy 0.329793 Eh
Thermal correction to Enthalpy 0.330738 Eh
Thermal correction to Gibbs Free Energy 0.264316 Eh
Sum of electronic and zero-point Energies -803.172534 Eh
Sum of electronic and thermal Energies -803.153969 Eh
Sum of electronic and thermal Enthalpies -803.153024 Eh
Sum of electronic and thermal Free Energies -803.219446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6143 1.2102 0.1526 1.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3741 -102.9468 -112.8959 7.2622 0.4874 1.1290

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