GENERAL INFO

Title: 000287981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184515
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: -482.207847622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0485 0.5897 0.7262 1.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7259 -74.6855 -68.3295 -1.2340 1.7908 1.4829

JOB |

Energies

Energy Value Units
SCF Done: -482.207824546 Eh
Zero-point correction 0.231947 Eh
Thermal correction to Energy 0.243260 Eh
Thermal correction to Enthalpy 0.244204 Eh
Thermal correction to Gibbs Free Energy 0.193619 Eh
Sum of electronic and zero-point Energies -481.975878 Eh
Sum of electronic and thermal Energies -481.964565 Eh
Sum of electronic and thermal Enthalpies -481.963620 Eh
Sum of electronic and thermal Free Energies -482.014205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9655 -0.8228 0.6033 1.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1439 -68.0413 -74.9904 -1.5702 -1.1099 -1.0941

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