GENERAL INFO

Title: 000226691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N
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: -639.279600543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5914 -0.8533 0.0235 1.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0623 -93.0510 -103.8457 -3.3140 0.0683 -0.1847

JOB |

Energies

Energy Value Units
SCF Done: -639.279607131 Eh
Zero-point correction 0.342764 Eh
Thermal correction to Energy 0.360063 Eh
Thermal correction to Enthalpy 0.361007 Eh
Thermal correction to Gibbs Free Energy 0.300208 Eh
Sum of electronic and zero-point Energies -638.936843 Eh
Sum of electronic and thermal Energies -638.919544 Eh
Sum of electronic and thermal Enthalpies -638.918600 Eh
Sum of electronic and thermal Free Energies -638.979399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5841 -0.8669 0.0233 1.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9889 -92.9909 -103.8456 -3.4204 0.0643 -0.1874

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