GENERAL INFO

Title: 000032966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -649.914926168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 -2.2180 -2.9659 3.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3314 -104.4415 -77.1257 -3.4953 -5.3571 5.4153

JOB |

Energies

Energy Value Units
SCF Done: -649.914909726 Eh
Zero-point correction 0.263560 Eh
Thermal correction to Energy 0.280056 Eh
Thermal correction to Enthalpy 0.281001 Eh
Thermal correction to Gibbs Free Energy 0.216195 Eh
Sum of electronic and zero-point Energies -649.651350 Eh
Sum of electronic and thermal Energies -649.634853 Eh
Sum of electronic and thermal Enthalpies -649.633909 Eh
Sum of electronic and thermal Free Energies -649.698715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7117 -1.3199 3.4054 3.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0406 -105.6775 -77.4866 0.7648 -7.2062 3.1324

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