GENERAL INFO

Title: 000097429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63052
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: -365.699324394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1114 1.8195 0.1058 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9650 -47.9055 -57.4174 -3.3733 -0.2673 0.6036

JOB |

Energies

Energy Value Units
SCF Done: -365.699324547 Eh
Zero-point correction 0.173245 Eh
Thermal correction to Energy 0.180690 Eh
Thermal correction to Enthalpy 0.181634 Eh
Thermal correction to Gibbs Free Energy 0.141592 Eh
Sum of electronic and zero-point Energies -365.526079 Eh
Sum of electronic and thermal Energies -365.518634 Eh
Sum of electronic and thermal Enthalpies -365.517690 Eh
Sum of electronic and thermal Free Energies -365.557732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -1.8223 0.0861 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8489 -48.1012 -57.4299 -3.5557 0.2409 -0.4897

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