GENERAL INFO

Title: 000145081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1
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: -640.412096732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6873 0.7983 -0.0219 1.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3027 -99.7962 -98.2024 -1.0357 0.0294 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -640.412020033 Eh
Zero-point correction 0.374125 Eh
Thermal correction to Energy 0.386929 Eh
Thermal correction to Enthalpy 0.387873 Eh
Thermal correction to Gibbs Free Energy 0.335216 Eh
Sum of electronic and zero-point Energies -640.037895 Eh
Sum of electronic and thermal Energies -640.025091 Eh
Sum of electronic and thermal Enthalpies -640.024147 Eh
Sum of electronic and thermal Free Energies -640.076804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7057 0.7813 0.0335 1.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2712 -99.8498 -98.2045 0.9639 0.0426 -0.0625

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