GENERAL INFO

Title: 000119447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -596.437661089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7610 -0.2353 0.1471 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4624 -84.7328 -89.8302 1.6208 0.1515 -5.6477

JOB |

Energies

Energy Value Units
SCF Done: -596.437648222 Eh
Zero-point correction 0.249204 Eh
Thermal correction to Energy 0.263106 Eh
Thermal correction to Enthalpy 0.264051 Eh
Thermal correction to Gibbs Free Energy 0.209252 Eh
Sum of electronic and zero-point Energies -596.188444 Eh
Sum of electronic and thermal Energies -596.174542 Eh
Sum of electronic and thermal Enthalpies -596.173598 Eh
Sum of electronic and thermal Free Energies -596.228396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7690 0.1774 -0.0243 2.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0683 -81.3681 -93.1012 -2.0393 -0.8274 -2.1458

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