GENERAL INFO

Title: 000150994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -520.206716627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 -0.9444 -0.5979 1.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0839 -74.3838 -78.4275 0.3784 -0.7378 2.8196

JOB |

Energies

Energy Value Units
SCF Done: -520.206701667 Eh
Zero-point correction 0.234212 Eh
Thermal correction to Energy 0.247510 Eh
Thermal correction to Enthalpy 0.248454 Eh
Thermal correction to Gibbs Free Energy 0.194223 Eh
Sum of electronic and zero-point Energies -519.972489 Eh
Sum of electronic and thermal Energies -519.959192 Eh
Sum of electronic and thermal Enthalpies -519.958248 Eh
Sum of electronic and thermal Free Energies -520.012478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 0.9319 0.6181 1.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0905 -74.5443 -78.3204 -0.3968 0.8096 2.8548

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