GENERAL INFO

Title: 000271140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172276
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: -560.729521810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0635 -2.7459 0.4059 2.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7145 -93.3659 -79.8439 -7.1553 -1.1469 2.2072

JOB |

Energies

Energy Value Units
SCF Done: -560.729476798 Eh
Zero-point correction 0.285453 Eh
Thermal correction to Energy 0.300875 Eh
Thermal correction to Enthalpy 0.301819 Eh
Thermal correction to Gibbs Free Energy 0.241343 Eh
Sum of electronic and zero-point Energies -560.444023 Eh
Sum of electronic and thermal Energies -560.428602 Eh
Sum of electronic and thermal Enthalpies -560.427657 Eh
Sum of electronic and thermal Free Energies -560.488134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5948 -2.9123 -0.0244 2.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0364 -96.3466 -80.0930 5.9518 -2.8356 0.5800

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