GENERAL INFO

Title: 000264244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2
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: -577.943874667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 6.4556 0.0004 6.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2937 -97.0027 -90.7027 -0.0021 17.6629 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -577.943896882 Eh
Zero-point correction 0.292834 Eh
Thermal correction to Energy 0.309500 Eh
Thermal correction to Enthalpy 0.310445 Eh
Thermal correction to Gibbs Free Energy 0.248796 Eh
Sum of electronic and zero-point Energies -577.651063 Eh
Sum of electronic and thermal Energies -577.634396 Eh
Sum of electronic and thermal Enthalpies -577.633452 Eh
Sum of electronic and thermal Free Energies -577.695101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -6.4558 0.0000 6.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3649 -98.4940 -91.6304 -0.0005 -17.6536 0.0000

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