GENERAL INFO

Title: 000067954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -749.816937198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6097 -0.0172 -0.2614 6.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4499 -114.8225 -104.8356 1.4965 -0.1468 10.1710

JOB |

Energies

Energy Value Units
SCF Done: -749.816949976 Eh
Zero-point correction 0.294909 Eh
Thermal correction to Energy 0.311499 Eh
Thermal correction to Enthalpy 0.312443 Eh
Thermal correction to Gibbs Free Energy 0.249415 Eh
Sum of electronic and zero-point Energies -749.522041 Eh
Sum of electronic and thermal Energies -749.505451 Eh
Sum of electronic and thermal Enthalpies -749.504507 Eh
Sum of electronic and thermal Free Energies -749.567535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6142 -0.0744 0.0255 6.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8984 -98.4590 -121.1858 0.9262 -0.2026 0.5131

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