GENERAL INFO

Title: 000136914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69196
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: -557.177323996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1352 -0.0001 0.9518 2.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2003 -71.5701 -83.9872 0.0056 5.5372 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -557.177327816 Eh
Zero-point correction 0.222064 Eh
Thermal correction to Energy 0.233364 Eh
Thermal correction to Enthalpy 0.234308 Eh
Thermal correction to Gibbs Free Energy 0.184094 Eh
Sum of electronic and zero-point Energies -556.955264 Eh
Sum of electronic and thermal Energies -556.943964 Eh
Sum of electronic and thermal Enthalpies -556.943020 Eh
Sum of electronic and thermal Free Energies -556.993234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1485 -0.0004 -0.9213 2.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3071 -71.5700 -84.1639 -0.0040 5.2136 -0.0008

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