GENERAL INFO

Title: 000222282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130046
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: -635.680145642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0179 -0.2396 0.3366 2.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1621 -92.0262 -94.4614 2.0395 -1.0189 4.3885

JOB |

Energies

Energy Value Units
SCF Done: -635.680135078 Eh
Zero-point correction 0.276832 Eh
Thermal correction to Energy 0.292214 Eh
Thermal correction to Enthalpy 0.293159 Eh
Thermal correction to Gibbs Free Energy 0.232297 Eh
Sum of electronic and zero-point Energies -635.403303 Eh
Sum of electronic and thermal Energies -635.387921 Eh
Sum of electronic and thermal Enthalpies -635.386976 Eh
Sum of electronic and thermal Free Energies -635.447838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0282 0.0615 -0.3549 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8213 -89.3801 -97.2401 -1.4737 1.4990 2.3887

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