GENERAL INFO

Title: 000069523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41632
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: -365.692661637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 1.6613 0.0005 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8952 -52.4806 -57.6228 1.4724 0.0010 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -365.692666141 Eh
Zero-point correction 0.169759 Eh
Thermal correction to Energy 0.178479 Eh
Thermal correction to Enthalpy 0.179423 Eh
Thermal correction to Gibbs Free Energy 0.136075 Eh
Sum of electronic and zero-point Energies -365.522907 Eh
Sum of electronic and thermal Energies -365.514187 Eh
Sum of electronic and thermal Enthalpies -365.513243 Eh
Sum of electronic and thermal Free Energies -365.556591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1624 1.6558 -0.0001 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5901 -52.4997 -57.6229 -1.2786 0.0001 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License