GENERAL INFO

Title: 000222281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N
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: -596.423446613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1959 -0.3533 -1.1318 1.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9129 -81.6052 -84.6106 -3.0437 1.9788 2.2649

JOB |

Energies

Energy Value Units
SCF Done: -596.423452146 Eh
Zero-point correction 0.249497 Eh
Thermal correction to Energy 0.263250 Eh
Thermal correction to Enthalpy 0.264194 Eh
Thermal correction to Gibbs Free Energy 0.206342 Eh
Sum of electronic and zero-point Energies -596.173955 Eh
Sum of electronic and thermal Energies -596.160202 Eh
Sum of electronic and thermal Enthalpies -596.159258 Eh
Sum of electronic and thermal Free Energies -596.217110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1777 -1.0286 -0.6257 1.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9326 -80.6841 -86.3218 -1.7825 3.6040 -0.3975

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