GENERAL INFO

Title: 000188614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -519.076740617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4968 -0.3615 0.0172 2.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4878 -74.7845 -77.7920 0.6192 -0.7955 6.6343

JOB |

Energies

Energy Value Units
SCF Done: -519.076753201 Eh
Zero-point correction 0.215511 Eh
Thermal correction to Energy 0.227036 Eh
Thermal correction to Enthalpy 0.227980 Eh
Thermal correction to Gibbs Free Energy 0.177497 Eh
Sum of electronic and zero-point Energies -518.861242 Eh
Sum of electronic and thermal Energies -518.849717 Eh
Sum of electronic and thermal Enthalpies -518.848773 Eh
Sum of electronic and thermal Free Energies -518.899256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5052 0.2388 0.1792 2.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1261 -69.4876 -83.1301 -0.2128 0.3640 -0.0674

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