GENERAL INFO

Title: 000047516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -641.642304296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 -0.0408 -0.6175 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7142 -99.7458 -101.9150 0.7929 -1.2254 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -641.642291957 Eh
Zero-point correction 0.393533 Eh
Thermal correction to Energy 0.409094 Eh
Thermal correction to Enthalpy 0.410038 Eh
Thermal correction to Gibbs Free Energy 0.351139 Eh
Sum of electronic and zero-point Energies -641.248759 Eh
Sum of electronic and thermal Energies -641.233198 Eh
Sum of electronic and thermal Enthalpies -641.232254 Eh
Sum of electronic and thermal Free Energies -641.291153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3871 0.0376 -0.6180 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7366 -99.7281 -101.9521 0.8021 1.2321 -0.0150

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