GENERAL INFO

Title: 000165319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103868
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.410792681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3610 0.1961 1.7897 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.2605 -54.9648 -69.1848 5.3584 -0.1991 -4.2155

JOB |

Energies

Energy Value Units
SCF Done: -577.410755986 Eh
Zero-point correction 0.304555 Eh
Thermal correction to Energy 0.318637 Eh
Thermal correction to Enthalpy 0.319581 Eh
Thermal correction to Gibbs Free Energy 0.262505 Eh
Sum of electronic and zero-point Energies -577.106201 Eh
Sum of electronic and thermal Energies -577.092119 Eh
Sum of electronic and thermal Enthalpies -577.091175 Eh
Sum of electronic and thermal Free Energies -577.148251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2049 0.4153 1.3554 2.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6888 -54.8856 -69.6514 3.8219 0.1043 -3.5697

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