GENERAL INFO

Title: 000217694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2
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: -957.719317168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8823 -2.2291 -1.2236 2.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9400 -133.5413 -134.4776 4.7109 -6.7079 6.2467

JOB |

Energies

Energy Value Units
SCF Done: -957.719239214 Eh
Zero-point correction 0.365645 Eh
Thermal correction to Energy 0.384377 Eh
Thermal correction to Enthalpy 0.385321 Eh
Thermal correction to Gibbs Free Energy 0.316436 Eh
Sum of electronic and zero-point Energies -957.353594 Eh
Sum of electronic and thermal Energies -957.334862 Eh
Sum of electronic and thermal Enthalpies -957.333918 Eh
Sum of electronic and thermal Free Energies -957.402803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8289 -2.1754 -1.3517 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8682 -134.1915 -133.1337 6.5414 -7.3021 5.5716

Report data Creative Commons License
This HTML file Creative Commons License