GENERAL INFO

Title: 000084807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54653
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: -557.537270283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3182 -1.3154 -0.4348 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3352 -51.3877 -81.0275 -2.1783 -2.7019 -2.4112

JOB |

Energies

Energy Value Units
SCF Done: -557.537237839 Eh
Zero-point correction 0.234382 Eh
Thermal correction to Energy 0.246620 Eh
Thermal correction to Enthalpy 0.247564 Eh
Thermal correction to Gibbs Free Energy 0.195953 Eh
Sum of electronic and zero-point Energies -557.302856 Eh
Sum of electronic and thermal Energies -557.290618 Eh
Sum of electronic and thermal Enthalpies -557.289674 Eh
Sum of electronic and thermal Free Energies -557.341284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 1.4325 -0.3937 1.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6533 -51.2422 -81.0294 -2.1737 2.1450 2.8270

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