GENERAL INFO

Title: 000050431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -576.771477050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9166 -0.2143 -0.1789 0.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3341 -76.0632 -86.0737 2.2350 1.4128 -0.3175

JOB |

Energies

Energy Value Units
SCF Done: -576.771473107 Eh
Zero-point correction 0.279522 Eh
Thermal correction to Energy 0.292797 Eh
Thermal correction to Enthalpy 0.293741 Eh
Thermal correction to Gibbs Free Energy 0.240819 Eh
Sum of electronic and zero-point Energies -576.491951 Eh
Sum of electronic and thermal Energies -576.478676 Eh
Sum of electronic and thermal Enthalpies -576.477732 Eh
Sum of electronic and thermal Free Energies -576.530654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 -0.1980 0.1881 0.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1155 -76.1423 -86.0538 -2.3597 1.4607 0.2286

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