GENERAL INFO

Title: 000261954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N
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: -481.054688086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3897 -1.2344 -0.0833 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0401 -62.3544 -73.8609 -4.8638 -0.0433 0.5022

JOB |

Energies

Energy Value Units
SCF Done: -481.054699943 Eh
Zero-point correction 0.209895 Eh
Thermal correction to Energy 0.220797 Eh
Thermal correction to Enthalpy 0.221741 Eh
Thermal correction to Gibbs Free Energy 0.173846 Eh
Sum of electronic and zero-point Energies -480.844805 Eh
Sum of electronic and thermal Energies -480.833903 Eh
Sum of electronic and thermal Enthalpies -480.832959 Eh
Sum of electronic and thermal Free Energies -480.880854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7529 2.0397 0.0959 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5561 -67.8911 -73.8660 8.6208 0.2185 0.3745

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