GENERAL INFO

Title: 000198561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119329
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: -634.480713508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6250 -0.0591 0.0592 3.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9949 -81.5665 -103.9030 2.0372 1.2922 3.7357

JOB |

Energies

Energy Value Units
SCF Done: -634.480722806 Eh
Zero-point correction 0.254913 Eh
Thermal correction to Energy 0.269527 Eh
Thermal correction to Enthalpy 0.270472 Eh
Thermal correction to Gibbs Free Energy 0.212212 Eh
Sum of electronic and zero-point Energies -634.225809 Eh
Sum of electronic and thermal Energies -634.211195 Eh
Sum of electronic and thermal Enthalpies -634.210251 Eh
Sum of electronic and thermal Free Energies -634.268511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6258 -0.0453 -0.0003 3.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6000 -80.8317 -104.5327 2.6829 -0.0107 -0.1503

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