GENERAL INFO

Title: 000040670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27891
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: -640.437861815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 1.0028 0.0321 1.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9477 -97.6468 -100.9885 -0.8404 -1.0132 -2.0758

JOB |

Energies

Energy Value Units
SCF Done: -640.437840536 Eh
Zero-point correction 0.365699 Eh
Thermal correction to Energy 0.384039 Eh
Thermal correction to Enthalpy 0.384983 Eh
Thermal correction to Gibbs Free Energy 0.316533 Eh
Sum of electronic and zero-point Energies -640.072142 Eh
Sum of electronic and thermal Energies -640.053802 Eh
Sum of electronic and thermal Enthalpies -640.052858 Eh
Sum of electronic and thermal Free Energies -640.121307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4677 -1.0162 -0.0900 1.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1066 -97.5001 -101.2221 1.0366 0.9796 -1.9498

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