GENERAL INFO

Title: 000192172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -482.247976858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8264 0.7661 0.8611 1.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6503 -65.0447 -77.9920 -1.5185 -1.8287 1.3743

JOB |

Energies

Energy Value Units
SCF Done: -482.247978493 Eh
Zero-point correction 0.233147 Eh
Thermal correction to Energy 0.244062 Eh
Thermal correction to Enthalpy 0.245006 Eh
Thermal correction to Gibbs Free Energy 0.197520 Eh
Sum of electronic and zero-point Energies -482.014832 Eh
Sum of electronic and thermal Energies -482.003917 Eh
Sum of electronic and thermal Enthalpies -482.002972 Eh
Sum of electronic and thermal Free Energies -482.050458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7913 0.8069 -0.8564 1.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9726 -64.8860 -78.0243 1.3652 -1.6692 -1.3529

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