GENERAL INFO

Title: 000070628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -403.687753602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9182 1.2734 -0.3997 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6876 -59.8362 -58.2422 -0.6402 2.4391 -3.5999

JOB |

Energies

Energy Value Units
SCF Done: -403.687777886 Eh
Zero-point correction 0.175405 Eh
Thermal correction to Energy 0.184293 Eh
Thermal correction to Enthalpy 0.185238 Eh
Thermal correction to Gibbs Free Energy 0.140454 Eh
Sum of electronic and zero-point Energies -403.512372 Eh
Sum of electronic and thermal Energies -403.503484 Eh
Sum of electronic and thermal Enthalpies -403.502540 Eh
Sum of electronic and thermal Free Energies -403.547324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7591 1.2277 0.7353 1.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1547 -55.1006 -62.7455 -2.2858 0.4107 -0.3353

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