GENERAL INFO

Title: 000227431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2
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: -694.502126007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4993 -1.3717 -1.4802 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5616 -101.7442 -107.4447 -2.4885 0.0455 1.0514

JOB |

Energies

Energy Value Units
SCF Done: -694.502125186 Eh
Zero-point correction 0.363256 Eh
Thermal correction to Energy 0.379766 Eh
Thermal correction to Enthalpy 0.380710 Eh
Thermal correction to Gibbs Free Energy 0.317782 Eh
Sum of electronic and zero-point Energies -694.138869 Eh
Sum of electronic and thermal Energies -694.122360 Eh
Sum of electronic and thermal Enthalpies -694.121415 Eh
Sum of electronic and thermal Free Energies -694.184343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4798 1.4390 -1.4351 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0941 -101.5710 -107.6030 -2.9484 0.0280 -0.8373

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