GENERAL INFO

Title: 000280979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176185
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: -730.681542118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.3224 0.0451 0.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7288 -100.1726 -109.5368 1.7480 10.3519 -1.7553

JOB |

Energies

Energy Value Units
SCF Done: -730.681494314 Eh
Zero-point correction 0.349463 Eh
Thermal correction to Energy 0.369820 Eh
Thermal correction to Enthalpy 0.370764 Eh
Thermal correction to Gibbs Free Energy 0.295899 Eh
Sum of electronic and zero-point Energies -730.332031 Eh
Sum of electronic and thermal Energies -730.311674 Eh
Sum of electronic and thermal Enthalpies -730.310730 Eh
Sum of electronic and thermal Free Energies -730.385596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.3247 -0.0214 0.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9189 -99.7528 -109.5579 -1.0181 -10.6453 -1.0333

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