GENERAL INFO

Title: 000284767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179654
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: -577.865338364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1337 -0.0058 0.3489 0.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4234 -86.0904 -83.9427 8.4564 3.6815 -3.3616

JOB |

Energies

Energy Value Units
SCF Done: -577.865348592 Eh
Zero-point correction 0.299223 Eh
Thermal correction to Energy 0.312930 Eh
Thermal correction to Enthalpy 0.313874 Eh
Thermal correction to Gibbs Free Energy 0.256985 Eh
Sum of electronic and zero-point Energies -577.566126 Eh
Sum of electronic and thermal Energies -577.552419 Eh
Sum of electronic and thermal Enthalpies -577.551474 Eh
Sum of electronic and thermal Free Energies -577.608364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1326 -0.0078 0.3493 0.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1947 -86.2037 -84.0586 8.4066 3.7079 -3.4374

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