GENERAL INFO

Title: 000186909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -537.709425667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2122 -4.6834 -1.5204 4.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0978 -85.7696 -73.2869 4.7338 1.9332 -3.5352

JOB |

Energies

Energy Value Units
SCF Done: -537.709281611 Eh
Zero-point correction 0.262883 Eh
Thermal correction to Energy 0.276178 Eh
Thermal correction to Enthalpy 0.277122 Eh
Thermal correction to Gibbs Free Energy 0.222328 Eh
Sum of electronic and zero-point Energies -537.446399 Eh
Sum of electronic and thermal Energies -537.433103 Eh
Sum of electronic and thermal Enthalpies -537.432159 Eh
Sum of electronic and thermal Free Energies -537.486954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5906 -4.5461 1.8103 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7383 -86.8264 -74.1053 -2.5415 1.5570 5.0167

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