GENERAL INFO

Title: 000143126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75852
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: -482.253894064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4596 -0.0049 0.0556 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4982 -67.3293 -76.4182 -0.0167 0.1657 0.6381

JOB |

Energies

Energy Value Units
SCF Done: -482.253891339 Eh
Zero-point correction 0.233368 Eh
Thermal correction to Energy 0.244752 Eh
Thermal correction to Enthalpy 0.245696 Eh
Thermal correction to Gibbs Free Energy 0.195270 Eh
Sum of electronic and zero-point Energies -482.020523 Eh
Sum of electronic and thermal Energies -482.009140 Eh
Sum of electronic and thermal Enthalpies -482.008195 Eh
Sum of electronic and thermal Free Energies -482.058621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4598 -0.0042 0.0533 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8357 -67.3140 -76.4328 -0.0150 0.1763 0.5187

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