GENERAL INFO

Title: 000110533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -558.322286094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0434 1.2189 -3.0701 4.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6279 -77.1967 -89.5472 6.7254 -20.8391 2.9129

JOB |

Energies

Energy Value Units
SCF Done: -558.322315422 Eh
Zero-point correction 0.240772 Eh
Thermal correction to Energy 0.255177 Eh
Thermal correction to Enthalpy 0.256121 Eh
Thermal correction to Gibbs Free Energy 0.195765 Eh
Sum of electronic and zero-point Energies -558.081543 Eh
Sum of electronic and thermal Energies -558.067138 Eh
Sum of electronic and thermal Enthalpies -558.066194 Eh
Sum of electronic and thermal Free Energies -558.126550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 2.0921 -2.5384 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4770 -79.5233 -87.1894 12.2225 -17.9703 5.8879

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