GENERAL INFO

Title: 000205693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135107
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: -957.793660571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 -2.7333 -1.7352 3.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1980 -123.4401 -128.5559 -2.3121 1.8530 -1.9581

JOB |

Energies

Energy Value Units
SCF Done: -957.793675571 Eh
Zero-point correction 0.362297 Eh
Thermal correction to Energy 0.383486 Eh
Thermal correction to Enthalpy 0.384430 Eh
Thermal correction to Gibbs Free Energy 0.309507 Eh
Sum of electronic and zero-point Energies -957.431379 Eh
Sum of electronic and thermal Energies -957.410190 Eh
Sum of electronic and thermal Enthalpies -957.409246 Eh
Sum of electronic and thermal Free Energies -957.484169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 2.2170 2.3607 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7828 -122.3602 -129.0617 3.1048 -1.0781 -0.5176

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