GENERAL INFO

Title: 000242302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N
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: -526.269486927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3541 -0.2720 1.0373 1.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5431 -84.7528 -85.6314 -0.6099 0.9332 0.6172

JOB |

Energies

Energy Value Units
SCF Done: -526.269429237 Eh
Zero-point correction 0.347610 Eh
Thermal correction to Energy 0.363534 Eh
Thermal correction to Enthalpy 0.364478 Eh
Thermal correction to Gibbs Free Energy 0.305467 Eh
Sum of electronic and zero-point Energies -525.921819 Eh
Sum of electronic and thermal Energies -525.905896 Eh
Sum of electronic and thermal Enthalpies -525.904952 Eh
Sum of electronic and thermal Free Energies -525.963962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 0.3442 -0.9812 1.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8674 -84.6957 -85.3886 0.8678 -1.0792 0.5098

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