GENERAL INFO

Title: 000033962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -479.879922991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6878 2.3639 0.0001 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3699 -65.4998 -74.7975 -3.4225 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -479.879937050 Eh
Zero-point correction 0.187290 Eh
Thermal correction to Energy 0.197605 Eh
Thermal correction to Enthalpy 0.198549 Eh
Thermal correction to Gibbs Free Energy 0.151588 Eh
Sum of electronic and zero-point Energies -479.692647 Eh
Sum of electronic and thermal Energies -479.682332 Eh
Sum of electronic and thermal Enthalpies -479.681388 Eh
Sum of electronic and thermal Free Energies -479.728349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8192 2.3217 0.0001 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7373 -65.3279 -74.7971 -3.6831 -0.0004 0.0000

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