GENERAL INFO

Title: 000235126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O2
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: -730.702160223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -0.0146 -0.0187 0.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3981 -100.2433 -103.4446 33.4101 -34.5324 2.8636

JOB |

Energies

Energy Value Units
SCF Done: -730.702123789 Eh
Zero-point correction 0.350304 Eh
Thermal correction to Energy 0.370949 Eh
Thermal correction to Enthalpy 0.371894 Eh
Thermal correction to Gibbs Free Energy 0.295369 Eh
Sum of electronic and zero-point Energies -730.351819 Eh
Sum of electronic and thermal Energies -730.331174 Eh
Sum of electronic and thermal Enthalpies -730.330230 Eh
Sum of electronic and thermal Free Energies -730.406754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 -0.0011 0.0233 0.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9530 -104.1165 -99.0125 -47.2468 -9.6675 -0.7877

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