GENERAL INFO

Title: 000274763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169639
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: -639.234987393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5418 0.9331 -0.1473 1.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6170 -97.1422 -97.8131 -0.4680 -0.5665 -3.1541

JOB |

Energies

Energy Value Units
SCF Done: -639.234823377 Eh
Zero-point correction 0.347373 Eh
Thermal correction to Energy 0.362882 Eh
Thermal correction to Enthalpy 0.363827 Eh
Thermal correction to Gibbs Free Energy 0.302518 Eh
Sum of electronic and zero-point Energies -638.887451 Eh
Sum of electronic and thermal Energies -638.871941 Eh
Sum of electronic and thermal Enthalpies -638.870997 Eh
Sum of electronic and thermal Free Energies -638.932306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -0.9562 -0.0627 1.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8027 -95.8467 -99.1493 0.4998 0.6159 -2.6980

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