GENERAL INFO

Title: 000073954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42860
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: -364.478583829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 1.3817 0.1512 1.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8750 -48.8969 -57.4737 3.1246 0.2132 0.9021

JOB |

Energies

Energy Value Units
SCF Done: -364.478584846 Eh
Zero-point correction 0.146869 Eh
Thermal correction to Energy 0.155022 Eh
Thermal correction to Enthalpy 0.155966 Eh
Thermal correction to Gibbs Free Energy 0.113929 Eh
Sum of electronic and zero-point Energies -364.331716 Eh
Sum of electronic and thermal Energies -364.323563 Eh
Sum of electronic and thermal Enthalpies -364.322619 Eh
Sum of electronic and thermal Free Energies -364.364656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0413 1.3895 0.0020 1.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8097 -48.9409 -57.5688 2.8972 -0.0017 -0.0016

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