GENERAL INFO

Title: 000143263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -481.032270947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4856 0.0000 0.0176 0.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7431 -64.9445 -72.4181 -0.0003 0.3281 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -481.032274679 Eh
Zero-point correction 0.212378 Eh
Thermal correction to Energy 0.221755 Eh
Thermal correction to Enthalpy 0.222699 Eh
Thermal correction to Gibbs Free Energy 0.178296 Eh
Sum of electronic and zero-point Energies -480.819897 Eh
Sum of electronic and thermal Energies -480.810520 Eh
Sum of electronic and thermal Enthalpies -480.809576 Eh
Sum of electronic and thermal Free Energies -480.853979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4855 -0.0197 0.0000 0.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6638 -72.4203 -64.9445 -0.3167 0.0000 0.0000

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