GENERAL INFO

Title: 000097105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -365.668873995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0493 -1.3941 -0.4802 5.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2289 -51.5436 -54.3148 4.5700 0.5308 -1.0191

JOB |

Energies

Energy Value Units
SCF Done: -365.668855923 Eh
Zero-point correction 0.170377 Eh
Thermal correction to Energy 0.178911 Eh
Thermal correction to Enthalpy 0.179855 Eh
Thermal correction to Gibbs Free Energy 0.136951 Eh
Sum of electronic and zero-point Energies -365.498479 Eh
Sum of electronic and thermal Energies -365.489945 Eh
Sum of electronic and thermal Enthalpies -365.489001 Eh
Sum of electronic and thermal Free Energies -365.531905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0161 -1.4921 0.5301 5.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5310 -51.6829 -54.3674 -5.1494 0.7495 0.9740

Report data Creative Commons License
This HTML file Creative Commons License