GENERAL INFO

Title: 000142613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76250
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: -482.205886674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6075 -0.7334 0.7949 1.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2214 -68.5402 -75.5246 2.9588 0.0499 -0.5243

JOB |

Energies

Energy Value Units
SCF Done: -482.205884142 Eh
Zero-point correction 0.232670 Eh
Thermal correction to Energy 0.243940 Eh
Thermal correction to Enthalpy 0.244885 Eh
Thermal correction to Gibbs Free Energy 0.193241 Eh
Sum of electronic and zero-point Energies -481.973214 Eh
Sum of electronic and thermal Energies -481.961944 Eh
Sum of electronic and thermal Enthalpies -481.961000 Eh
Sum of electronic and thermal Free Energies -482.012643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6200 0.7510 -0.7685 1.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3362 -68.5914 -75.5854 -2.8314 -0.3099 -0.2675

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