GENERAL INFO

Title: 000253067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N
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: -523.819427697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 -0.3576 -0.5608 0.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3377 -79.7476 -83.6877 0.2938 -0.9456 -1.6065

JOB |

Energies

Energy Value Units
SCF Done: -523.819392820 Eh
Zero-point correction 0.301838 Eh
Thermal correction to Energy 0.316235 Eh
Thermal correction to Enthalpy 0.317180 Eh
Thermal correction to Gibbs Free Energy 0.262101 Eh
Sum of electronic and zero-point Energies -523.517555 Eh
Sum of electronic and thermal Energies -523.503157 Eh
Sum of electronic and thermal Enthalpies -523.502213 Eh
Sum of electronic and thermal Free Energies -523.557292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 0.3753 -0.5469 0.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2620 -79.8132 -83.6571 0.2619 0.7372 1.6317

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