GENERAL INFO

Title: 000240305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N
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: -364.442271582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0447 -0.3576 0.9936 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7346 -49.9934 -51.4675 0.5628 0.8618 0.9065

JOB |

Energies

Energy Value Units
SCF Done: -364.442287815 Eh
Zero-point correction 0.148498 Eh
Thermal correction to Energy 0.155585 Eh
Thermal correction to Enthalpy 0.156529 Eh
Thermal correction to Gibbs Free Energy 0.117057 Eh
Sum of electronic and zero-point Energies -364.293790 Eh
Sum of electronic and thermal Energies -364.286703 Eh
Sum of electronic and thermal Enthalpies -364.285758 Eh
Sum of electronic and thermal Free Energies -364.325231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0537 0.3227 -0.9684 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2420 -49.9845 -51.4530 -0.5635 -0.7255 0.8981

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