GENERAL INFO

Title: 000027958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18210
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: -577.948618713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3134 -0.0971 1.5822 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1356 -84.8462 -85.4009 2.5202 5.7814 3.6395

JOB |

Energies

Energy Value Units
SCF Done: -577.948633824 Eh
Zero-point correction 0.297433 Eh
Thermal correction to Energy 0.313205 Eh
Thermal correction to Enthalpy 0.314149 Eh
Thermal correction to Gibbs Free Energy 0.254158 Eh
Sum of electronic and zero-point Energies -577.651201 Eh
Sum of electronic and thermal Energies -577.635429 Eh
Sum of electronic and thermal Enthalpies -577.634485 Eh
Sum of electronic and thermal Free Energies -577.694476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3417 0.0527 -1.5604 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0115 -84.6397 -85.9662 -2.6909 -5.3157 3.5602

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