GENERAL INFO

Title: 000028622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.439011843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 0.7480 -1.4569 1.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1103 -67.9985 -74.4871 -5.6963 7.6409 0.7013

JOB |

Energies

Energy Value Units
SCF Done: -499.438989372 Eh
Zero-point correction 0.242253 Eh
Thermal correction to Energy 0.254273 Eh
Thermal correction to Enthalpy 0.255217 Eh
Thermal correction to Gibbs Free Energy 0.203524 Eh
Sum of electronic and zero-point Energies -499.196737 Eh
Sum of electronic and thermal Energies -499.184716 Eh
Sum of electronic and thermal Enthalpies -499.183772 Eh
Sum of electronic and thermal Free Energies -499.235466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0323 -0.9137 -1.3584 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8308 -68.3334 -74.4766 -6.3382 -6.5408 -1.5867

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