GENERAL INFO

Title: 000075863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.550068384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3502 0.3950 0.5571 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1257 -63.6131 -72.5541 -6.1755 -0.2888 -1.5884

JOB |

Energies

Energy Value Units
SCF Done: -557.549965089 Eh
Zero-point correction 0.235330 Eh
Thermal correction to Energy 0.247301 Eh
Thermal correction to Enthalpy 0.248245 Eh
Thermal correction to Gibbs Free Energy 0.196081 Eh
Sum of electronic and zero-point Energies -557.314635 Eh
Sum of electronic and thermal Energies -557.302664 Eh
Sum of electronic and thermal Enthalpies -557.301720 Eh
Sum of electronic and thermal Free Energies -557.353885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2103 0.3729 0.4457 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8794 -63.9909 -72.7573 -5.2946 -1.4860 -0.6370

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