GENERAL INFO

Title: 000024210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -564.326797435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 -0.4367 -0.5989 0.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0376 -89.0598 -89.8358 0.4676 -0.0585 -1.7536

JOB |

Energies

Energy Value Units
SCF Done: -564.326816483 Eh
Zero-point correction 0.358908 Eh
Thermal correction to Energy 0.373294 Eh
Thermal correction to Enthalpy 0.374238 Eh
Thermal correction to Gibbs Free Energy 0.317970 Eh
Sum of electronic and zero-point Energies -563.967908 Eh
Sum of electronic and thermal Energies -563.953523 Eh
Sum of electronic and thermal Enthalpies -563.952579 Eh
Sum of electronic and thermal Free Energies -564.008846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1635 -0.3855 0.6303 0.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0557 -88.7640 -90.1517 -0.4928 0.0281 1.6749

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