GENERAL INFO

Title: 000060280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.502888865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1235 -0.2365 1.5553 2.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
102.4391 -80.5822 -86.7224 2.3117 3.9415 -2.2047

JOB |

Energies

Energy Value Units
SCF Done: -732.502795563 Eh
Zero-point correction 0.399058 Eh
Thermal correction to Energy 0.418918 Eh
Thermal correction to Enthalpy 0.419862 Eh
Thermal correction to Gibbs Free Energy 0.350331 Eh
Sum of electronic and zero-point Energies -732.103737 Eh
Sum of electronic and thermal Energies -732.083878 Eh
Sum of electronic and thermal Enthalpies -732.082934 Eh
Sum of electronic and thermal Free Energies -732.152465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0002 -0.4938 -0.9654 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
102.3995 -81.1772 -86.2796 -4.3319 0.5506 -2.9455

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