GENERAL INFO

Title: 000278548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28N2
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: -582.718169816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 1.4063 0.0002 1.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4349 -89.1897 -93.8608 0.0009 -2.6631 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -582.718103097 Eh
Zero-point correction 0.383933 Eh
Thermal correction to Energy 0.403016 Eh
Thermal correction to Enthalpy 0.403960 Eh
Thermal correction to Gibbs Free Energy 0.336624 Eh
Sum of electronic and zero-point Energies -582.334170 Eh
Sum of electronic and thermal Energies -582.315087 Eh
Sum of electronic and thermal Enthalpies -582.314143 Eh
Sum of electronic and thermal Free Energies -582.381479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0014 -1.4064 1.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9975 -93.2991 -89.2496 -2.9521 -0.0007 -0.0028

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