GENERAL INFO

Title: 000013664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -519.138994227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9384 1.7820 -0.0659 2.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8380 -65.4633 -81.6076 -0.0257 0.0094 -0.6239

JOB |

Energies

Energy Value Units
SCF Done: -519.138993739 Eh
Zero-point correction 0.219403 Eh
Thermal correction to Energy 0.229495 Eh
Thermal correction to Enthalpy 0.230439 Eh
Thermal correction to Gibbs Free Energy 0.184141 Eh
Sum of electronic and zero-point Energies -518.919591 Eh
Sum of electronic and thermal Energies -518.909499 Eh
Sum of electronic and thermal Enthalpies -518.908555 Eh
Sum of electronic and thermal Free Energies -518.954853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9233 -1.7987 -0.0524 2.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2745 -65.4527 -81.6157 -0.2818 -0.0241 0.5087

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