GENERAL INFO

Title: 000007046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3136
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: -403.744872507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0528 0.2806 -0.9255 1.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9365 -52.7735 -64.8608 0.9812 -2.1454 -0.5465

JOB |

Energies

Energy Value Units
SCF Done: -403.744872311 Eh
Zero-point correction 0.178514 Eh
Thermal correction to Energy 0.186546 Eh
Thermal correction to Enthalpy 0.187490 Eh
Thermal correction to Gibbs Free Energy 0.145918 Eh
Sum of electronic and zero-point Energies -403.566358 Eh
Sum of electronic and thermal Energies -403.558326 Eh
Sum of electronic and thermal Enthalpies -403.557382 Eh
Sum of electronic and thermal Free Energies -403.598955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0611 -0.2955 0.9111 1.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1230 -52.7553 -64.9502 -0.9805 1.8806 -0.4005

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