GENERAL INFO

Title: 000298983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N
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: -636.870181723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 -0.5296 -1.0411 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5944 -87.4827 -108.4189 0.8372 4.5775 -3.4598

JOB |

Energies

Energy Value Units
SCF Done: -636.870129191 Eh
Zero-point correction 0.300153 Eh
Thermal correction to Energy 0.315807 Eh
Thermal correction to Enthalpy 0.316751 Eh
Thermal correction to Gibbs Free Energy 0.256472 Eh
Sum of electronic and zero-point Energies -636.569976 Eh
Sum of electronic and thermal Energies -636.554322 Eh
Sum of electronic and thermal Enthalpies -636.553378 Eh
Sum of electronic and thermal Free Energies -636.613657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 -0.5772 -1.0250 1.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2315 -87.9120 -108.1564 0.8792 3.9718 -4.4667

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