GENERAL INFO

Title: 000183750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.726385618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6286 -0.0172 -0.4834 9.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6670 -67.6785 -73.6514 6.0374 2.0985 -0.0693

JOB |

Energies

Energy Value Units
SCF Done: -558.726325236 Eh
Zero-point correction 0.257332 Eh
Thermal correction to Energy 0.270188 Eh
Thermal correction to Enthalpy 0.271132 Eh
Thermal correction to Gibbs Free Energy 0.216298 Eh
Sum of electronic and zero-point Energies -558.468993 Eh
Sum of electronic and thermal Energies -558.456137 Eh
Sum of electronic and thermal Enthalpies -558.455193 Eh
Sum of electronic and thermal Free Energies -558.510027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9031 -0.7996 0.2457 8.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7745 -70.1851 -71.7431 -0.7287 -4.5287 2.4426

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