GENERAL INFO

Title: 000112206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 1
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: -498.509771860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4538 2.8374 2.1806 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7060 -72.7005 -69.8104 -5.7988 -0.7628 -7.8800

JOB |

Energies

Energy Value Units
SCF Done: -498.509816891 Eh
Zero-point correction 0.237328 Eh
Thermal correction to Energy 0.248831 Eh
Thermal correction to Enthalpy 0.249775 Eh
Thermal correction to Gibbs Free Energy 0.200951 Eh
Sum of electronic and zero-point Energies -498.272489 Eh
Sum of electronic and thermal Energies -498.260986 Eh
Sum of electronic and thermal Enthalpies -498.260042 Eh
Sum of electronic and thermal Free Energies -498.308866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9006 -3.1424 -2.0560 3.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0190 -75.4237 -68.9111 3.5339 -1.0291 -7.7209

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