GENERAL INFO

Title: 000021105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14544
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: -564.323237226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 0.3990 -0.4474 0.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8106 -88.7710 -88.7110 -0.2632 0.6536 1.2720

JOB |

Energies

Energy Value Units
SCF Done: -564.323125494 Eh
Zero-point correction 0.358775 Eh
Thermal correction to Energy 0.373138 Eh
Thermal correction to Enthalpy 0.374082 Eh
Thermal correction to Gibbs Free Energy 0.316728 Eh
Sum of electronic and zero-point Energies -563.964350 Eh
Sum of electronic and thermal Energies -563.949987 Eh
Sum of electronic and thermal Enthalpies -563.949043 Eh
Sum of electronic and thermal Free Energies -564.006398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 -0.4632 0.3773 0.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8008 -89.1513 -88.3554 0.3416 -0.6038 1.2127

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