GENERAL INFO

Title: 000039542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26214
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: -564.322646159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 1.9798 3.4723 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3108 -95.5743 -94.7585 -0.2627 0.2373 -8.1072

JOB |

Energies

Energy Value Units
SCF Done: -564.322689048 Eh
Zero-point correction 0.351004 Eh
Thermal correction to Energy 0.369636 Eh
Thermal correction to Enthalpy 0.370580 Eh
Thermal correction to Gibbs Free Energy 0.302753 Eh
Sum of electronic and zero-point Energies -563.971685 Eh
Sum of electronic and thermal Energies -563.953053 Eh
Sum of electronic and thermal Enthalpies -563.952109 Eh
Sum of electronic and thermal Free Energies -564.019936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 -1.3728 -3.7544 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3109 -93.1838 -97.9722 0.2786 -0.2186 -8.2961

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