GENERAL INFO

Title: 000145054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -541.064253399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -0.8853 -0.0486 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1472 -82.3090 -79.7324 1.6822 0.9009 0.4551

JOB |

Energies

Energy Value Units
SCF Done: -541.064267948 Eh
Zero-point correction 0.319227 Eh
Thermal correction to Energy 0.331770 Eh
Thermal correction to Enthalpy 0.332714 Eh
Thermal correction to Gibbs Free Energy 0.281893 Eh
Sum of electronic and zero-point Energies -540.745040 Eh
Sum of electronic and thermal Energies -540.732498 Eh
Sum of electronic and thermal Enthalpies -540.731554 Eh
Sum of electronic and thermal Free Energies -540.782375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1979 -0.8950 -0.0551 0.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9747 -82.4929 -79.7458 1.7345 0.9627 0.3783

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