GENERAL INFO

Title: 000145231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79488
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: -634.477959862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8578 -0.6590 0.4432 1.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2633 -81.1170 -99.0599 4.5717 2.2297 0.6167

JOB |

Energies

Energy Value Units
SCF Done: -634.477936808 Eh
Zero-point correction 0.256165 Eh
Thermal correction to Energy 0.269502 Eh
Thermal correction to Enthalpy 0.270446 Eh
Thermal correction to Gibbs Free Energy 0.217071 Eh
Sum of electronic and zero-point Energies -634.221771 Eh
Sum of electronic and thermal Energies -634.208435 Eh
Sum of electronic and thermal Enthalpies -634.207491 Eh
Sum of electronic and thermal Free Energies -634.260865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8914 -0.5387 0.5304 1.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5850 -82.6343 -99.3541 4.8593 0.7107 0.1730

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