GENERAL INFO

Title: 000042630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -648.796078580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4707 0.9156 -2.0755 2.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4263 -77.5800 -75.6242 -8.1375 -1.9004 0.8489

JOB |

Energies

Energy Value Units
SCF Done: -648.796075859 Eh
Zero-point correction 0.245035 Eh
Thermal correction to Energy 0.259079 Eh
Thermal correction to Enthalpy 0.260023 Eh
Thermal correction to Gibbs Free Energy 0.202013 Eh
Sum of electronic and zero-point Energies -648.551041 Eh
Sum of electronic and thermal Energies -648.536997 Eh
Sum of electronic and thermal Enthalpies -648.536053 Eh
Sum of electronic and thermal Free Energies -648.594063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 1.0295 2.0306 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4949 -77.7034 -75.6333 7.9567 -2.4508 -0.7626

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