GENERAL INFO

Title: 000272423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171256
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: -479.869912390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2296 -1.1637 0.5635 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2390 -60.2896 -77.0284 -5.0154 1.1727 -2.1397

JOB |

Energies

Energy Value Units
SCF Done: -479.869922720 Eh
Zero-point correction 0.187935 Eh
Thermal correction to Energy 0.198401 Eh
Thermal correction to Enthalpy 0.199345 Eh
Thermal correction to Gibbs Free Energy 0.149780 Eh
Sum of electronic and zero-point Energies -479.681988 Eh
Sum of electronic and thermal Energies -479.671522 Eh
Sum of electronic and thermal Enthalpies -479.670577 Eh
Sum of electronic and thermal Free Energies -479.720143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1888 1.1820 0.5402 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8998 -60.5278 -77.1189 -5.1346 -1.1777 1.7693

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