GENERAL INFO

Title: 000205897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O2
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: -729.493689200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0125 0.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8387 -104.8566 -95.9895 23.4588 0.0014 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -729.493688988 Eh
Zero-point correction 0.329165 Eh
Thermal correction to Energy 0.347452 Eh
Thermal correction to Enthalpy 0.348396 Eh
Thermal correction to Gibbs Free Energy 0.281950 Eh
Sum of electronic and zero-point Energies -729.164524 Eh
Sum of electronic and thermal Energies -729.146237 Eh
Sum of electronic and thermal Enthalpies -729.145293 Eh
Sum of electronic and thermal Free Energies -729.211739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0124 0.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3168 -106.3776 -95.9897 23.6029 0.0014 0.0008

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