GENERAL INFO

Title: 000014536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9238
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: -479.881430262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0226 -2.5557 0.0000 2.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4620 -66.4215 -74.7978 -2.3243 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -479.881430127 Eh
Zero-point correction 0.187323 Eh
Thermal correction to Energy 0.197635 Eh
Thermal correction to Enthalpy 0.198580 Eh
Thermal correction to Gibbs Free Energy 0.151686 Eh
Sum of electronic and zero-point Energies -479.694107 Eh
Sum of electronic and thermal Energies -479.683795 Eh
Sum of electronic and thermal Enthalpies -479.682850 Eh
Sum of electronic and thermal Free Energies -479.729744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 2.5544 0.0000 2.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6556 -66.4549 -74.7982 2.4414 0.0001 0.0000

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