GENERAL INFO

Title: 000020377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14899
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: -482.207641296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3056 0.0380 0.7860 0.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3302 -67.0099 -76.1024 0.0290 1.1765 -0.7709

JOB |

Energies

Energy Value Units
SCF Done: -482.207643670 Eh
Zero-point correction 0.231922 Eh
Thermal correction to Energy 0.243328 Eh
Thermal correction to Enthalpy 0.244272 Eh
Thermal correction to Gibbs Free Energy 0.193231 Eh
Sum of electronic and zero-point Energies -481.975722 Eh
Sum of electronic and thermal Energies -481.964315 Eh
Sum of electronic and thermal Enthalpies -481.963371 Eh
Sum of electronic and thermal Free Energies -482.014413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 0.0695 -0.7903 0.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1840 -67.0783 -76.1462 -0.0861 0.9406 1.1106

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