GENERAL INFO

Title: 000019901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15221
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: -365.695280302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8164 3.0645 -0.1195 3.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5146 -57.8901 -56.7405 -4.0332 -1.2686 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -365.695266455 Eh
Zero-point correction 0.169208 Eh
Thermal correction to Energy 0.178488 Eh
Thermal correction to Enthalpy 0.179432 Eh
Thermal correction to Gibbs Free Energy 0.133273 Eh
Sum of electronic and zero-point Energies -365.526059 Eh
Sum of electronic and thermal Energies -365.516779 Eh
Sum of electronic and thermal Enthalpies -365.515835 Eh
Sum of electronic and thermal Free Energies -365.561993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7512 -3.0610 -0.3721 3.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4642 -58.4741 -56.7313 -4.1418 1.0209 -0.1626

Report data Creative Commons License
This HTML file Creative Commons License