GENERAL INFO

Title: 000224046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N
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: -634.499043431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5995 -0.5526 0.0058 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6653 -82.7982 -101.3809 0.5682 0.0211 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -634.499040267 Eh
Zero-point correction 0.256251 Eh
Thermal correction to Energy 0.269996 Eh
Thermal correction to Enthalpy 0.270941 Eh
Thermal correction to Gibbs Free Energy 0.215722 Eh
Sum of electronic and zero-point Energies -634.242789 Eh
Sum of electronic and thermal Energies -634.229044 Eh
Sum of electronic and thermal Enthalpies -634.228100 Eh
Sum of electronic and thermal Free Energies -634.283318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6043 -0.5202 -0.0070 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9789 -82.8178 -101.3808 -0.8501 0.0335 -0.0101

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