GENERAL INFO

Title: 000262623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N
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: -638.029472201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7626 -0.4800 -0.3538 0.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9344 -94.5488 -97.0185 2.2986 -1.0664 1.2000

JOB |

Energies

Energy Value Units
SCF Done: -638.029517757 Eh
Zero-point correction 0.321118 Eh
Thermal correction to Energy 0.337112 Eh
Thermal correction to Enthalpy 0.338056 Eh
Thermal correction to Gibbs Free Energy 0.276978 Eh
Sum of electronic and zero-point Energies -637.708400 Eh
Sum of electronic and thermal Energies -637.692406 Eh
Sum of electronic and thermal Enthalpies -637.691462 Eh
Sum of electronic and thermal Free Energies -637.752540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7279 -0.5884 0.2431 0.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9559 -94.4253 -97.3992 -1.9952 -1.4602 -0.6750

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