GENERAL INFO

Title: 000110468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -481.039258732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9377 -3.8161 0.0005 4.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8036 -79.4807 -74.7803 -6.3124 0.1445 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -481.039243421 Eh
Zero-point correction 0.207549 Eh
Thermal correction to Energy 0.219362 Eh
Thermal correction to Enthalpy 0.220307 Eh
Thermal correction to Gibbs Free Energy 0.170759 Eh
Sum of electronic and zero-point Energies -480.831694 Eh
Sum of electronic and thermal Energies -480.819881 Eh
Sum of electronic and thermal Enthalpies -480.818937 Eh
Sum of electronic and thermal Free Energies -480.868485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0275 -4.1551 0.0008 4.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5329 -81.9730 -74.7806 -2.0110 -0.0019 0.0040

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