GENERAL INFO

Title: 000245268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N
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: -479.888159758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3028 -2.1539 -0.0875 2.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4714 -56.5405 -77.8379 -3.2193 -0.2713 0.7267

JOB |

Energies

Energy Value Units
SCF Done: -479.888161024 Eh
Zero-point correction 0.188255 Eh
Thermal correction to Energy 0.198733 Eh
Thermal correction to Enthalpy 0.199677 Eh
Thermal correction to Gibbs Free Energy 0.152684 Eh
Sum of electronic and zero-point Energies -479.699906 Eh
Sum of electronic and thermal Energies -479.689428 Eh
Sum of electronic and thermal Enthalpies -479.688484 Eh
Sum of electronic and thermal Free Energies -479.735477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3227 2.1526 -0.0279 2.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5555 -56.7784 -77.8636 -3.2995 0.0467 -0.0932

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