GENERAL INFO

Title: 000258986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3
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: -747.385603481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 3.0860 1.8012 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2585 -111.7009 -109.0203 -14.8426 -6.6980 -9.4524

JOB |

Energies

Energy Value Units
SCF Done: -747.385650688 Eh
Zero-point correction 0.331219 Eh
Thermal correction to Energy 0.349135 Eh
Thermal correction to Enthalpy 0.350079 Eh
Thermal correction to Gibbs Free Energy 0.285774 Eh
Sum of electronic and zero-point Energies -747.054432 Eh
Sum of electronic and thermal Energies -747.036516 Eh
Sum of electronic and thermal Enthalpies -747.035571 Eh
Sum of electronic and thermal Free Energies -747.099876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -2.2035 2.8067 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5018 -105.6594 -115.8372 -11.1609 11.0826 8.2459

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