GENERAL INFO

Title: 000030932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20504
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: -481.085320263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3591 1.7765 0.0416 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7169 -61.3021 -76.7600 2.1891 0.0381 0.3752

JOB |

Energies

Energy Value Units
SCF Done: -481.085322075 Eh
Zero-point correction 0.209026 Eh
Thermal correction to Energy 0.220863 Eh
Thermal correction to Enthalpy 0.221807 Eh
Thermal correction to Gibbs Free Energy 0.171194 Eh
Sum of electronic and zero-point Energies -480.876296 Eh
Sum of electronic and thermal Energies -480.864459 Eh
Sum of electronic and thermal Enthalpies -480.863515 Eh
Sum of electronic and thermal Free Energies -480.914128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3312 -1.7979 -0.0045 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9012 -61.2810 -76.7691 2.0667 0.0053 0.0361

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