GENERAL INFO

Title: 000142570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1
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: -634.448478609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8722 0.0010 -0.7208 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6829 -82.6860 -92.5401 0.0071 8.9803 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -634.448398088 Eh
Zero-point correction 0.257265 Eh
Thermal correction to Energy 0.269382 Eh
Thermal correction to Enthalpy 0.270327 Eh
Thermal correction to Gibbs Free Energy 0.220060 Eh
Sum of electronic and zero-point Energies -634.191134 Eh
Sum of electronic and thermal Energies -634.179016 Eh
Sum of electronic and thermal Enthalpies -634.178071 Eh
Sum of electronic and thermal Free Energies -634.228338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.9420 0.5059 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6851 -94.7038 -94.5947 -0.0009 0.0007 9.2066

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