GENERAL INFO

Title: 000274066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.05623968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 1.1695 0.0702 1.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7321 -135.4843 -139.4096 0.3709 -3.7230 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -1035.05619358 Eh
Zero-point correction 0.393917 Eh
Thermal correction to Energy 0.418194 Eh
Thermal correction to Enthalpy 0.419138 Eh
Thermal correction to Gibbs Free Energy 0.337431 Eh
Sum of electronic and zero-point Energies -1034.662276 Eh
Sum of electronic and thermal Energies -1034.637999 Eh
Sum of electronic and thermal Enthalpies -1034.637055 Eh
Sum of electronic and thermal Free Energies -1034.718763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 1.1709 0.0504 1.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2157 -135.8452 -139.9310 0.0580 -2.1399 0.1667

Report data Creative Commons License
This HTML file Creative Commons License