GENERAL INFO

Title: 000005530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2650
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: -403.713445239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 -0.1442 1.0765 1.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9080 -56.3879 -60.1182 -1.0580 3.1789 -2.5731

JOB |

Energies

Energy Value Units
SCF Done: -403.713405854 Eh
Zero-point correction 0.176205 Eh
Thermal correction to Energy 0.185319 Eh
Thermal correction to Enthalpy 0.186263 Eh
Thermal correction to Gibbs Free Energy 0.141863 Eh
Sum of electronic and zero-point Energies -403.537201 Eh
Sum of electronic and thermal Energies -403.528087 Eh
Sum of electronic and thermal Enthalpies -403.527142 Eh
Sum of electronic and thermal Free Energies -403.571543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0572 -0.5348 -0.8921 1.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8166 -55.3394 -61.5955 2.0717 2.1054 -0.0544

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