GENERAL INFO

Title: 000062529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 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: -577.953999132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4153 -0.5778 3.3461 3.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4597 -82.9071 -99.1528 -0.7276 4.2497 2.8454

JOB |

Energies

Energy Value Units
SCF Done: -577.953916435 Eh
Zero-point correction 0.301414 Eh
Thermal correction to Energy 0.315052 Eh
Thermal correction to Enthalpy 0.315996 Eh
Thermal correction to Gibbs Free Energy 0.261398 Eh
Sum of electronic and zero-point Energies -577.652503 Eh
Sum of electronic and thermal Energies -577.638864 Eh
Sum of electronic and thermal Enthalpies -577.637920 Eh
Sum of electronic and thermal Free Energies -577.692519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 0.0314 -3.3982 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4226 -82.4250 -99.9487 0.0345 -4.2529 0.1334

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