GENERAL INFO

Title: 000225399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134659
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: -635.666885592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 1.7425 -0.0039 2.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5124 -88.9936 -99.7112 5.2819 5.1662 -1.2357

JOB |

Energies

Energy Value Units
SCF Done: -635.666864932 Eh
Zero-point correction 0.277981 Eh
Thermal correction to Energy 0.291734 Eh
Thermal correction to Enthalpy 0.292678 Eh
Thermal correction to Gibbs Free Energy 0.234342 Eh
Sum of electronic and zero-point Energies -635.388883 Eh
Sum of electronic and thermal Energies -635.375131 Eh
Sum of electronic and thermal Enthalpies -635.374187 Eh
Sum of electronic and thermal Free Energies -635.432523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5187 -1.7144 0.2058 2.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3248 -88.9470 -99.9375 4.5193 -5.6449 -0.0444

Report data Creative Commons License
This HTML file Creative Commons License