GENERAL INFO

Title: 000048809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30072
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: -803.485931785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 1.3077 0.1819 1.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2284 -108.7761 -112.4793 6.6073 1.8566 1.4385

JOB |

Energies

Energy Value Units
SCF Done: -803.485797940 Eh
Zero-point correction 0.310919 Eh
Thermal correction to Energy 0.329568 Eh
Thermal correction to Enthalpy 0.330513 Eh
Thermal correction to Gibbs Free Energy 0.263902 Eh
Sum of electronic and zero-point Energies -803.174879 Eh
Sum of electronic and thermal Energies -803.156230 Eh
Sum of electronic and thermal Enthalpies -803.155285 Eh
Sum of electronic and thermal Free Energies -803.221896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1914 -1.3027 -0.1155 1.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8536 -110.8709 -112.7992 -5.0234 -0.7655 0.5013

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