GENERAL INFO

Title: 000225010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.665214351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8728 0.0089 -0.8909 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9534 -83.5725 -100.9054 0.0866 -0.9960 0.0909

JOB |

Energies

Energy Value Units
SCF Done: -635.665217126 Eh
Zero-point correction 0.278204 Eh
Thermal correction to Energy 0.292864 Eh
Thermal correction to Enthalpy 0.293808 Eh
Thermal correction to Gibbs Free Energy 0.232362 Eh
Sum of electronic and zero-point Energies -635.387014 Eh
Sum of electronic and thermal Energies -635.372353 Eh
Sum of electronic and thermal Enthalpies -635.371409 Eh
Sum of electronic and thermal Free Energies -635.432855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8760 0.0003 0.8806 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9972 -83.5719 -100.9004 0.0010 0.9293 -0.0057

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