GENERAL INFO

Title: 000235514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137275
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: -364.470956316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3166 0.0026 -1.6908 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3751 -49.0312 -57.2065 -0.0006 4.9814 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -364.470962956 Eh
Zero-point correction 0.145470 Eh
Thermal correction to Energy 0.153422 Eh
Thermal correction to Enthalpy 0.154367 Eh
Thermal correction to Gibbs Free Energy 0.111717 Eh
Sum of electronic and zero-point Energies -364.325493 Eh
Sum of electronic and thermal Energies -364.317541 Eh
Sum of electronic and thermal Enthalpies -364.316596 Eh
Sum of electronic and thermal Free Energies -364.359246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 -0.0040 1.6969 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2028 -49.0313 -57.6039 0.0033 -4.8337 0.0096

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