GENERAL INFO

Title: 000069673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -364.436242845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2484 1.5264 0.2286 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1314 -50.2749 -56.0191 -2.4599 -0.1096 -0.2833

JOB |

Energies

Energy Value Units
SCF Done: -364.436239482 Eh
Zero-point correction 0.147236 Eh
Thermal correction to Energy 0.153938 Eh
Thermal correction to Enthalpy 0.154883 Eh
Thermal correction to Gibbs Free Energy 0.116243 Eh
Sum of electronic and zero-point Energies -364.289003 Eh
Sum of electronic and thermal Energies -364.282301 Eh
Sum of electronic and thermal Enthalpies -364.281357 Eh
Sum of electronic and thermal Free Energies -364.319997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2360 1.5281 0.2300 1.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1991 -50.2976 -56.0190 -2.3933 -0.1315 -0.2787

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