GENERAL INFO

Title: 000244186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N
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: -484.625154836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2094 1.5582 0.1355 2.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7081 -73.7841 -75.7320 -2.9125 -0.0689 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -484.625156294 Eh
Zero-point correction 0.272720 Eh
Thermal correction to Energy 0.287266 Eh
Thermal correction to Enthalpy 0.288211 Eh
Thermal correction to Gibbs Free Energy 0.231949 Eh
Sum of electronic and zero-point Energies -484.352436 Eh
Sum of electronic and thermal Energies -484.337890 Eh
Sum of electronic and thermal Enthalpies -484.336946 Eh
Sum of electronic and thermal Free Energies -484.393207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2998 -1.4274 -0.0006 2.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1032 -73.4063 -75.7250 2.9412 0.0497 0.1803

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