GENERAL INFO

Title: 000020038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -482.246967379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 0.0694 -0.4460 2.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5209 -66.7362 -76.7610 0.1353 -0.6504 -0.7925

JOB |

Energies

Energy Value Units
SCF Done: -482.246962850 Eh
Zero-point correction 0.235077 Eh
Thermal correction to Energy 0.245467 Eh
Thermal correction to Enthalpy 0.246411 Eh
Thermal correction to Gibbs Free Energy 0.198868 Eh
Sum of electronic and zero-point Energies -482.011886 Eh
Sum of electronic and thermal Energies -482.001496 Eh
Sum of electronic and thermal Enthalpies -482.000552 Eh
Sum of electronic and thermal Free Energies -482.048095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0827 -0.0612 0.4435 2.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1015 -66.8092 -76.6964 -0.0915 0.5558 -1.1658

Report data Creative Commons License
This HTML file Creative Commons License