GENERAL INFO

Title: 000136523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -365.645370496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4417 -0.2654 -0.1340 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2180 -49.1326 -59.6503 -0.4234 -0.3356 1.6625

JOB |

Energies

Energy Value Units
SCF Done: -365.645378143 Eh
Zero-point correction 0.168986 Eh
Thermal correction to Energy 0.178315 Eh
Thermal correction to Enthalpy 0.179259 Eh
Thermal correction to Gibbs Free Energy 0.133811 Eh
Sum of electronic and zero-point Energies -365.476392 Eh
Sum of electronic and thermal Energies -365.467063 Eh
Sum of electronic and thermal Enthalpies -365.466119 Eh
Sum of electronic and thermal Free Energies -365.511567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4493 0.0250 0.0460 5.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9886 -48.9199 -59.9113 0.5005 -0.0909 0.0594

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