GENERAL INFO

Title: 000232618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27N
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: -565.531754185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7146 -0.6907 0.0766 0.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4442 -91.2349 -89.5352 0.1361 -0.7202 -0.7939

JOB |

Energies

Energy Value Units
SCF Done: -565.531536623 Eh
Zero-point correction 0.377642 Eh
Thermal correction to Energy 0.394694 Eh
Thermal correction to Enthalpy 0.395639 Eh
Thermal correction to Gibbs Free Energy 0.331201 Eh
Sum of electronic and zero-point Energies -565.153895 Eh
Sum of electronic and thermal Energies -565.136842 Eh
Sum of electronic and thermal Enthalpies -565.135898 Eh
Sum of electronic and thermal Free Energies -565.200336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 0.6907 -0.1305 0.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5603 -91.3816 -89.4229 -0.0165 0.7209 -0.6449

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