GENERAL INFO

Title: 000113225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 O 2
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: -731.854371425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2002 0.4134 -4.5758 4.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5858 -102.4287 -99.5763 4.3543 -12.1465 0.7459

JOB |

Energies

Energy Value Units
SCF Done: -731.854305552 Eh
Zero-point correction 0.372566 Eh
Thermal correction to Energy 0.392806 Eh
Thermal correction to Enthalpy 0.393750 Eh
Thermal correction to Gibbs Free Energy 0.319239 Eh
Sum of electronic and zero-point Energies -731.481740 Eh
Sum of electronic and thermal Energies -731.461500 Eh
Sum of electronic and thermal Enthalpies -731.460556 Eh
Sum of electronic and thermal Free Energies -731.535066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2658 -1.0340 -4.4588 4.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0086 -102.5425 -99.3226 5.9606 11.3367 -0.2851

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