GENERAL INFO

Title: 000198562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119328
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: -634.482766606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0455 0.2058 0.0201 4.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3271 -80.9020 -104.5546 2.3187 0.3435 0.3547

JOB |

Energies

Energy Value Units
SCF Done: -634.482768580 Eh
Zero-point correction 0.254801 Eh
Thermal correction to Energy 0.269395 Eh
Thermal correction to Enthalpy 0.270339 Eh
Thermal correction to Gibbs Free Energy 0.212611 Eh
Sum of electronic and zero-point Energies -634.227967 Eh
Sum of electronic and thermal Energies -634.213374 Eh
Sum of electronic and thermal Enthalpies -634.212430 Eh
Sum of electronic and thermal Free Energies -634.270158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0454 -0.2078 -0.0107 4.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2739 -80.8905 -104.5617 2.3475 0.0781 0.0168

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