GENERAL INFO

Title: 000184720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.562281240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2561 0.0256 0.0520 7.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0954 -62.8582 -84.7557 0.0393 0.5198 0.5496

JOB |

Energies

Energy Value Units
SCF Done: -557.562281287 Eh
Zero-point correction 0.234264 Eh
Thermal correction to Energy 0.245426 Eh
Thermal correction to Enthalpy 0.246370 Eh
Thermal correction to Gibbs Free Energy 0.196555 Eh
Sum of electronic and zero-point Energies -557.328017 Eh
Sum of electronic and thermal Energies -557.316856 Eh
Sum of electronic and thermal Enthalpies -557.315911 Eh
Sum of electronic and thermal Free Energies -557.365726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0950 -0.0285 0.0468 7.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5789 -62.8582 -84.7535 0.0379 -0.6488 -0.5509

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