GENERAL INFO

Title: 000038116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -534.313456274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0529 -0.0096 0.0326 11.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5503 -53.9643 -76.1313 -0.0641 0.1822 0.5165

JOB |

Energies

Energy Value Units
SCF Done: -534.313456165 Eh
Zero-point correction 0.195358 Eh
Thermal correction to Energy 0.206216 Eh
Thermal correction to Enthalpy 0.207161 Eh
Thermal correction to Gibbs Free Energy 0.157392 Eh
Sum of electronic and zero-point Energies -534.118098 Eh
Sum of electronic and thermal Energies -534.107240 Eh
Sum of electronic and thermal Enthalpies -534.106296 Eh
Sum of electronic and thermal Free Energies -534.156064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5237 -0.0124 0.0477 10.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9277 -53.9662 -76.1289 -0.0699 0.2304 0.5552

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