GENERAL INFO

Title: 000088889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -597.613785078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5459 -0.8552 -0.0858 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8222 -82.1911 -93.8259 -1.1972 -0.2213 -0.3635

JOB |

Energies

Energy Value Units
SCF Done: -597.613786958 Eh
Zero-point correction 0.275092 Eh
Thermal correction to Energy 0.287790 Eh
Thermal correction to Enthalpy 0.288734 Eh
Thermal correction to Gibbs Free Energy 0.235921 Eh
Sum of electronic and zero-point Energies -597.338695 Eh
Sum of electronic and thermal Energies -597.325997 Eh
Sum of electronic and thermal Enthalpies -597.325053 Eh
Sum of electronic and thermal Free Energies -597.377866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5423 0.8718 -0.1061 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2086 -82.2411 -93.8297 -1.4346 0.1795 0.3220

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