GENERAL INFO

Title: 000254427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N
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: -482.231948408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0540 1.4612 0.1478 5.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3380 -69.1594 -72.1327 5.8278 0.6410 0.1432

JOB |

Energies

Energy Value Units
SCF Done: -482.231935434 Eh
Zero-point correction 0.233652 Eh
Thermal correction to Energy 0.244421 Eh
Thermal correction to Enthalpy 0.245365 Eh
Thermal correction to Gibbs Free Energy 0.197388 Eh
Sum of electronic and zero-point Energies -481.998283 Eh
Sum of electronic and thermal Energies -481.987515 Eh
Sum of electronic and thermal Enthalpies -481.986571 Eh
Sum of electronic and thermal Free Energies -482.034547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0482 1.4815 -0.1434 5.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0666 -69.1925 -72.1365 -6.1832 0.6600 -0.1101

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