GENERAL INFO

Title: 000272419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171264
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: -479.856475719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 -0.1598 -0.0312 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5248 -62.2704 -76.3108 1.3635 -0.3520 -1.5216

JOB |

Energies

Energy Value Units
SCF Done: -479.856474411 Eh
Zero-point correction 0.187417 Eh
Thermal correction to Energy 0.197744 Eh
Thermal correction to Enthalpy 0.198688 Eh
Thermal correction to Gibbs Free Energy 0.149919 Eh
Sum of electronic and zero-point Energies -479.669057 Eh
Sum of electronic and thermal Energies -479.658731 Eh
Sum of electronic and thermal Enthalpies -479.657787 Eh
Sum of electronic and thermal Free Energies -479.706555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 -0.1104 0.0279 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6381 -62.3674 -76.2948 -1.3782 -0.3886 1.5759

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