GENERAL INFO

Title: 000088185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1
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: -479.872245186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9750 1.5406 0.3263 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3719 -66.3373 -75.2191 1.5017 -1.8430 0.5311

JOB |

Energies

Energy Value Units
SCF Done: -479.872309170 Eh
Zero-point correction 0.188528 Eh
Thermal correction to Energy 0.198366 Eh
Thermal correction to Enthalpy 0.199310 Eh
Thermal correction to Gibbs Free Energy 0.153232 Eh
Sum of electronic and zero-point Energies -479.683781 Eh
Sum of electronic and thermal Energies -479.673943 Eh
Sum of electronic and thermal Enthalpies -479.672999 Eh
Sum of electronic and thermal Free Energies -479.719077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1672 1.3934 0.3530 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5855 -65.7861 -75.2528 2.2068 -1.6321 0.5915

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