GENERAL INFO

Title: 000216423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N
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: -560.732569930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0995 1.2372 3.1796 4.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3893 -84.4209 -88.6993 5.7096 11.6874 -5.1019

JOB |

Energies

Energy Value Units
SCF Done: -560.732531560 Eh
Zero-point correction 0.288884 Eh
Thermal correction to Energy 0.302627 Eh
Thermal correction to Enthalpy 0.303572 Eh
Thermal correction to Gibbs Free Energy 0.249187 Eh
Sum of electronic and zero-point Energies -560.443648 Eh
Sum of electronic and thermal Energies -560.429904 Eh
Sum of electronic and thermal Enthalpies -560.428960 Eh
Sum of electronic and thermal Free Energies -560.483345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9962 1.2388 -3.2448 4.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9760 -84.7907 -89.5602 -5.9025 12.0775 5.8360

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