GENERAL INFO

Title: 000145117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2
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: -768.239425339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.2338 -0.0002 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0820 -97.6048 -116.4940 0.0033 -0.9599 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -768.239356255 Eh
Zero-point correction 0.327173 Eh
Thermal correction to Energy 0.344772 Eh
Thermal correction to Enthalpy 0.345716 Eh
Thermal correction to Gibbs Free Energy 0.283626 Eh
Sum of electronic and zero-point Energies -767.912183 Eh
Sum of electronic and thermal Energies -767.894584 Eh
Sum of electronic and thermal Enthalpies -767.893640 Eh
Sum of electronic and thermal Free Energies -767.955730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2339 0.0000 2.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9890 -98.4792 -116.5876 -0.0002 0.1425 0.0001

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