GENERAL INFO

Title: 000261162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N
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: -481.065313139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7018 0.1485 -0.2431 2.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4533 -66.2298 -76.5721 0.3234 2.6384 -0.9199

JOB |

Energies

Energy Value Units
SCF Done: -481.065299256 Eh
Zero-point correction 0.210865 Eh
Thermal correction to Energy 0.221599 Eh
Thermal correction to Enthalpy 0.222544 Eh
Thermal correction to Gibbs Free Energy 0.173646 Eh
Sum of electronic and zero-point Energies -480.854434 Eh
Sum of electronic and thermal Energies -480.843700 Eh
Sum of electronic and thermal Enthalpies -480.842756 Eh
Sum of electronic and thermal Free Energies -480.891654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7075 -0.0276 -0.2236 2.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3893 -66.2435 -76.5654 0.5655 -2.5339 1.0527

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