GENERAL INFO

Title: 000138719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71866
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: -558.383659867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9846 2.0904 0.0928 2.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5654 -71.8653 -87.6665 -0.4277 -0.0386 0.4736

JOB |

Energies

Energy Value Units
SCF Done: -558.383665223 Eh
Zero-point correction 0.246460 Eh
Thermal correction to Energy 0.258374 Eh
Thermal correction to Enthalpy 0.259318 Eh
Thermal correction to Gibbs Free Energy 0.208652 Eh
Sum of electronic and zero-point Energies -558.137205 Eh
Sum of electronic and thermal Energies -558.125291 Eh
Sum of electronic and thermal Enthalpies -558.124347 Eh
Sum of electronic and thermal Free Energies -558.175013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9302 2.1414 0.0677 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9483 -72.0543 -87.6696 -0.9001 -0.1030 0.3934

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