GENERAL INFO

Title: 000114911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -711.792451442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6334 0.7650 0.7074 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5614 -94.9613 -111.9415 -0.5363 -0.8858 0.0785

JOB |

Energies

Energy Value Units
SCF Done: -711.792391254 Eh
Zero-point correction 0.292504 Eh
Thermal correction to Energy 0.306475 Eh
Thermal correction to Enthalpy 0.307419 Eh
Thermal correction to Gibbs Free Energy 0.252453 Eh
Sum of electronic and zero-point Energies -711.499887 Eh
Sum of electronic and thermal Energies -711.485916 Eh
Sum of electronic and thermal Enthalpies -711.484972 Eh
Sum of electronic and thermal Free Energies -711.539939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6744 -0.7346 0.7017 1.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6240 -95.1481 -111.9591 -0.3923 0.7699 0.1254

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