GENERAL INFO

Title: 000243902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.095559272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 1.1221 -0.5402 1.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9095 -83.7801 -80.5901 6.8576 -3.0440 0.7579

JOB |

Energies

Energy Value Units
SCF Done: -525.095559334 Eh
Zero-point correction 0.330976 Eh
Thermal correction to Energy 0.344266 Eh
Thermal correction to Enthalpy 0.345210 Eh
Thermal correction to Gibbs Free Energy 0.291544 Eh
Sum of electronic and zero-point Energies -524.764584 Eh
Sum of electronic and thermal Energies -524.751293 Eh
Sum of electronic and thermal Enthalpies -524.750349 Eh
Sum of electronic and thermal Free Energies -524.804015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 1.1229 0.5487 1.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7773 -83.8851 -80.6370 -6.8549 -3.1064 -0.8429

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