GENERAL INFO

Title: 000076807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -805.838866226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8693 -1.5413 3.2382 4.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6424 -108.6418 -107.2288 4.9111 5.0234 -4.8906

JOB |

Energies

Energy Value Units
SCF Done: -805.838764003 Eh
Zero-point correction 0.352825 Eh
Thermal correction to Energy 0.374200 Eh
Thermal correction to Enthalpy 0.375144 Eh
Thermal correction to Gibbs Free Energy 0.298114 Eh
Sum of electronic and zero-point Energies -805.485939 Eh
Sum of electronic and thermal Energies -805.464564 Eh
Sum of electronic and thermal Enthalpies -805.463620 Eh
Sum of electronic and thermal Free Energies -805.540650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0963 1.8755 2.9061 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8126 -107.0320 -109.0649 3.9011 -6.1360 5.4449

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