GENERAL INFO

Title: 000014569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -557.178335819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 0.5667 0.3176 0.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3288 -71.9091 -87.6331 1.4718 1.9527 2.8062

JOB |

Energies

Energy Value Units
SCF Done: -557.178355575 Eh
Zero-point correction 0.221749 Eh
Thermal correction to Energy 0.233120 Eh
Thermal correction to Enthalpy 0.234064 Eh
Thermal correction to Gibbs Free Energy 0.183718 Eh
Sum of electronic and zero-point Energies -556.956606 Eh
Sum of electronic and thermal Energies -556.945236 Eh
Sum of electronic and thermal Enthalpies -556.944292 Eh
Sum of electronic and thermal Free Energies -556.994638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 -0.5820 0.2965 0.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2439 -71.7479 -87.8546 1.6775 -1.8993 -2.1421

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