GENERAL INFO

Title: 000046475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31129
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: -482.248352401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0755 -0.9851 0.1684 1.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9902 -69.9857 -73.5920 -0.3296 0.6329 -1.2157

JOB |

Energies

Energy Value Units
SCF Done: -482.248360880 Eh
Zero-point correction 0.234215 Eh
Thermal correction to Energy 0.245080 Eh
Thermal correction to Enthalpy 0.246025 Eh
Thermal correction to Gibbs Free Energy 0.197844 Eh
Sum of electronic and zero-point Energies -482.014146 Eh
Sum of electronic and thermal Energies -482.003280 Eh
Sum of electronic and thermal Enthalpies -482.002336 Eh
Sum of electronic and thermal Free Energies -482.050517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0031 1.0525 -0.2081 1.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2522 -70.1811 -73.5414 0.3205 -0.6883 -1.2487

Report data Creative Commons License
This HTML file Creative Commons License