GENERAL INFO

Title: 000090496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57318
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: -403.766709171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3563 -0.7709 -0.0062 1.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2669 -53.8337 -64.0592 -1.8241 -0.7182 -0.1188

JOB |

Energies

Energy Value Units
SCF Done: -403.766712543 Eh
Zero-point correction 0.177721 Eh
Thermal correction to Energy 0.186390 Eh
Thermal correction to Enthalpy 0.187334 Eh
Thermal correction to Gibbs Free Energy 0.144789 Eh
Sum of electronic and zero-point Energies -403.588992 Eh
Sum of electronic and thermal Energies -403.580323 Eh
Sum of electronic and thermal Enthalpies -403.579379 Eh
Sum of electronic and thermal Free Energies -403.621923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3627 -0.7595 -0.0071 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2147 -53.9032 -64.0568 -1.7331 -0.7362 -0.1394

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