GENERAL INFO

Title: 000023305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16155
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: -403.757454334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0335 -0.4015 -0.6859 2.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5407 -52.6987 -63.9917 0.5411 1.5044 1.0293

JOB |

Energies

Energy Value Units
SCF Done: -403.757458590 Eh
Zero-point correction 0.177323 Eh
Thermal correction to Energy 0.185835 Eh
Thermal correction to Enthalpy 0.186780 Eh
Thermal correction to Gibbs Free Energy 0.144290 Eh
Sum of electronic and zero-point Energies -403.580135 Eh
Sum of electronic and thermal Energies -403.571623 Eh
Sum of electronic and thermal Enthalpies -403.570679 Eh
Sum of electronic and thermal Free Energies -403.613169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0216 -0.4041 0.7189 2.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0636 -52.7141 -63.9001 -0.4550 1.5928 -1.1543

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