GENERAL INFO

Title: 000106734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86392
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: -558.373120912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2285 -1.2865 -0.2649 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0134 -78.5756 -88.5296 1.5489 -0.9192 1.1611

JOB |

Energies

Energy Value Units
SCF Done: -558.373094560 Eh
Zero-point correction 0.243705 Eh
Thermal correction to Energy 0.256478 Eh
Thermal correction to Enthalpy 0.257422 Eh
Thermal correction to Gibbs Free Energy 0.203732 Eh
Sum of electronic and zero-point Energies -558.129390 Eh
Sum of electronic and thermal Energies -558.116617 Eh
Sum of electronic and thermal Enthalpies -558.115673 Eh
Sum of electronic and thermal Free Energies -558.169363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2796 1.2430 0.2289 1.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8885 -78.2699 -88.5612 -1.5938 1.5126 0.4922

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