GENERAL INFO

Title: 000288872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183780
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: -729.378891700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4765 -89.5905 -98.4910 12.6249 3.9212 -1.0659

JOB |

Energies

Energy Value Units
SCF Done: -729.378868201 Eh
Zero-point correction 0.330979 Eh
Thermal correction to Energy 0.346240 Eh
Thermal correction to Enthalpy 0.347184 Eh
Thermal correction to Gibbs Free Energy 0.287671 Eh
Sum of electronic and zero-point Energies -729.047889 Eh
Sum of electronic and thermal Energies -729.032628 Eh
Sum of electronic and thermal Enthalpies -729.031684 Eh
Sum of electronic and thermal Free Energies -729.091197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5699 -89.4686 -98.5209 -12.4022 4.1853 0.7825

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