GENERAL INFO

Title: 000160053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -565.494758856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4978 0.3361 0.8682 1.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3105 -91.7195 -89.8654 -0.1033 -4.3251 -0.6010

JOB |

Energies

Energy Value Units
SCF Done: -565.494795807 Eh
Zero-point correction 0.374094 Eh
Thermal correction to Energy 0.393162 Eh
Thermal correction to Enthalpy 0.394106 Eh
Thermal correction to Gibbs Free Energy 0.323428 Eh
Sum of electronic and zero-point Energies -565.120702 Eh
Sum of electronic and thermal Energies -565.101634 Eh
Sum of electronic and thermal Enthalpies -565.100690 Eh
Sum of electronic and thermal Free Energies -565.171368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 0.4013 0.8423 1.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4144 -91.8083 -89.8349 -0.4961 -4.4402 -0.4877

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