GENERAL INFO

Title: 000073679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43343
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: -803.380508789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 0.4724 1.8604 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3991 -108.3976 -101.1297 -2.7767 4.1363 4.4207

JOB |

Energies

Energy Value Units
SCF Done: -803.380514056 Eh
Zero-point correction 0.306594 Eh
Thermal correction to Energy 0.325465 Eh
Thermal correction to Enthalpy 0.326410 Eh
Thermal correction to Gibbs Free Energy 0.259916 Eh
Sum of electronic and zero-point Energies -803.073921 Eh
Sum of electronic and thermal Energies -803.055049 Eh
Sum of electronic and thermal Enthalpies -803.054105 Eh
Sum of electronic and thermal Free Energies -803.120598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5604 -0.3960 1.8803 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6407 -108.6117 -100.8630 -3.0790 -4.0086 -4.0609

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