GENERAL INFO

Title: 000145071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79594
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: -499.440115365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0005 0.0023 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6082 -93.9267 -71.6991 14.5408 1.9254 -2.7344

JOB |

Energies

Energy Value Units
SCF Done: -499.440180778 Eh
Zero-point correction 0.237693 Eh
Thermal correction to Energy 0.252348 Eh
Thermal correction to Enthalpy 0.253292 Eh
Thermal correction to Gibbs Free Energy 0.196497 Eh
Sum of electronic and zero-point Energies -499.202488 Eh
Sum of electronic and thermal Energies -499.187833 Eh
Sum of electronic and thermal Enthalpies -499.186889 Eh
Sum of electronic and thermal Free Energies -499.243684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0006 0.0023 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6432 -96.5056 -72.0842 11.8442 2.1915 -4.2498

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