GENERAL INFO

Title: 000094356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61809
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: -403.707912834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 1.9522 -0.6867 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4960 -60.5869 -61.2613 3.8988 -0.5921 1.5406

JOB |

Energies

Energy Value Units
SCF Done: -403.707924328 Eh
Zero-point correction 0.176365 Eh
Thermal correction to Energy 0.184700 Eh
Thermal correction to Enthalpy 0.185644 Eh
Thermal correction to Gibbs Free Energy 0.143460 Eh
Sum of electronic and zero-point Energies -403.531560 Eh
Sum of electronic and thermal Energies -403.523224 Eh
Sum of electronic and thermal Enthalpies -403.522280 Eh
Sum of electronic and thermal Free Energies -403.564464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 1.9397 0.7006 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1390 -60.9705 -61.2961 -3.4315 -0.5079 -1.5967

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