GENERAL INFO

Title: 000112880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -481.046986814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0677 -1.2280 0.5119 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4857 -70.1549 -71.9525 4.2651 0.0575 0.1776

JOB |

Energies

Energy Value Units
SCF Done: -481.046954381 Eh
Zero-point correction 0.213117 Eh
Thermal correction to Energy 0.222586 Eh
Thermal correction to Enthalpy 0.223530 Eh
Thermal correction to Gibbs Free Energy 0.178869 Eh
Sum of electronic and zero-point Energies -480.833838 Eh
Sum of electronic and thermal Energies -480.824368 Eh
Sum of electronic and thermal Enthalpies -480.823424 Eh
Sum of electronic and thermal Free Energies -480.868085 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0633 1.2067 -0.5682 1.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7181 -70.1992 -71.9707 -4.1034 0.1038 0.0887

Report data Creative Commons License
This HTML file Creative Commons License