GENERAL INFO

Title: 000013408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -441.818791833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6031 1.5294 -0.0194 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0666 -56.8906 -70.6479 2.1426 -0.1540 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -441.818796102 Eh
Zero-point correction 0.182133 Eh
Thermal correction to Energy 0.191942 Eh
Thermal correction to Enthalpy 0.192886 Eh
Thermal correction to Gibbs Free Energy 0.146815 Eh
Sum of electronic and zero-point Energies -441.636663 Eh
Sum of electronic and thermal Energies -441.626854 Eh
Sum of electronic and thermal Enthalpies -441.625910 Eh
Sum of electronic and thermal Free Energies -441.671981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6270 1.4882 0.0022 3.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5848 -57.0892 -70.6501 1.8453 -0.0048 -0.0069

Report data Creative Commons License
This HTML file Creative Commons License