GENERAL INFO

Title: 000020369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -403.725986272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8994 -0.9415 -0.3540 1.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9507 -56.1124 -62.9182 -4.1485 -0.8082 1.8403

JOB |

Energies

Energy Value Units
SCF Done: -403.725996882 Eh
Zero-point correction 0.175751 Eh
Thermal correction to Energy 0.185437 Eh
Thermal correction to Enthalpy 0.186381 Eh
Thermal correction to Gibbs Free Energy 0.140188 Eh
Sum of electronic and zero-point Energies -403.550246 Eh
Sum of electronic and thermal Energies -403.540560 Eh
Sum of electronic and thermal Enthalpies -403.539615 Eh
Sum of electronic and thermal Free Energies -403.585809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9185 -0.9489 0.2768 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1154 -56.0332 -63.1573 3.8961 -0.2915 -1.2829

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