GENERAL INFO

Title: 000181570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -563.155598014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 0.0000 -0.7551 0.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3259 -86.5900 -88.3305 0.0000 -0.2276 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -563.155598557 Eh
Zero-point correction 0.337182 Eh
Thermal correction to Energy 0.349998 Eh
Thermal correction to Enthalpy 0.350942 Eh
Thermal correction to Gibbs Free Energy 0.299422 Eh
Sum of electronic and zero-point Energies -562.818416 Eh
Sum of electronic and thermal Energies -562.805601 Eh
Sum of electronic and thermal Enthalpies -562.804656 Eh
Sum of electronic and thermal Free Energies -562.856177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0804 0.0000 0.7548 0.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3241 -86.5900 -88.3218 0.0000 -0.2139 0.0000

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