GENERAL INFO

Title: 000200981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119805
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: -479.872106588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7769 -1.7404 -0.3647 1.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1451 -60.9068 -77.3760 -3.7593 -0.3892 0.3953

JOB |

Energies

Energy Value Units
SCF Done: -479.872097769 Eh
Zero-point correction 0.188167 Eh
Thermal correction to Energy 0.198498 Eh
Thermal correction to Enthalpy 0.199442 Eh
Thermal correction to Gibbs Free Energy 0.151568 Eh
Sum of electronic and zero-point Energies -479.683931 Eh
Sum of electronic and thermal Energies -479.673600 Eh
Sum of electronic and thermal Enthalpies -479.672656 Eh
Sum of electronic and thermal Free Energies -479.720530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8214 -1.7237 0.3457 1.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0798 -61.2138 -77.3965 3.6053 -0.2460 -0.1820

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