GENERAL INFO

Title: 000249978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N
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: -521.480778350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8916 -0.4402 0.5954 1.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5914 -73.6855 -82.3538 -0.8653 -2.9160 0.1023

JOB |

Energies

Energy Value Units
SCF Done: -521.480768361 Eh
Zero-point correction 0.262515 Eh
Thermal correction to Energy 0.274139 Eh
Thermal correction to Enthalpy 0.275084 Eh
Thermal correction to Gibbs Free Energy 0.225578 Eh
Sum of electronic and zero-point Energies -521.218254 Eh
Sum of electronic and thermal Energies -521.206629 Eh
Sum of electronic and thermal Enthalpies -521.205685 Eh
Sum of electronic and thermal Free Energies -521.255190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8706 0.4988 0.5795 1.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6197 -73.8298 -82.4508 -0.9422 2.6782 0.0832

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