GENERAL INFO

Title: 000140521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72647
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: -365.596404700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9193 0.1017 0.0456 3.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9383 -50.5065 -56.8623 1.3773 -0.0322 0.6276

JOB |

Energies

Energy Value Units
SCF Done: -365.596395044 Eh
Zero-point correction 0.168451 Eh
Thermal correction to Energy 0.178133 Eh
Thermal correction to Enthalpy 0.179077 Eh
Thermal correction to Gibbs Free Energy 0.132672 Eh
Sum of electronic and zero-point Energies -365.427944 Eh
Sum of electronic and thermal Energies -365.418262 Eh
Sum of electronic and thermal Enthalpies -365.417318 Eh
Sum of electronic and thermal Free Energies -365.463723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9205 -0.0554 -0.0100 3.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8885 -50.4389 -56.8942 -1.2255 -0.1383 0.4568

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