GENERAL INFO

Title: 000080191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 2
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: -612.951354312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 0.7891 -6.6322 6.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6532 -80.8180 -81.8770 5.4329 -14.4482 -1.7215

JOB |

Energies

Energy Value Units
SCF Done: -612.951321193 Eh
Zero-point correction 0.266120 Eh
Thermal correction to Energy 0.282267 Eh
Thermal correction to Enthalpy 0.283211 Eh
Thermal correction to Gibbs Free Energy 0.220171 Eh
Sum of electronic and zero-point Energies -612.685201 Eh
Sum of electronic and thermal Energies -612.669054 Eh
Sum of electronic and thermal Enthalpies -612.668110 Eh
Sum of electronic and thermal Free Energies -612.731150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0590 -1.2125 -6.5686 6.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6517 -77.6814 -83.3241 7.9089 13.5837 4.6052

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