GENERAL INFO

Title: 000232601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139010
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: -639.238707167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6374 -0.7203 -0.1871 0.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2643 -97.2309 -99.1865 0.2933 0.1517 2.9582

JOB |

Energies

Energy Value Units
SCF Done: -639.238817694 Eh
Zero-point correction 0.345791 Eh
Thermal correction to Energy 0.361433 Eh
Thermal correction to Enthalpy 0.362377 Eh
Thermal correction to Gibbs Free Energy 0.303079 Eh
Sum of electronic and zero-point Energies -638.893026 Eh
Sum of electronic and thermal Energies -638.877385 Eh
Sum of electronic and thermal Enthalpies -638.876441 Eh
Sum of electronic and thermal Free Energies -638.935739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 -0.7133 0.0030 0.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4458 -95.9418 -100.5469 0.0961 0.2253 2.0593

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