GENERAL INFO

Title: 000258249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O2
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: -1033.94217773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0016 -0.0015 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3035 -148.3913 -141.8211 -21.1938 15.8806 12.7417

JOB |

Energies

Energy Value Units
SCF Done: -1033.94229134 Eh
Zero-point correction 0.377388 Eh
Thermal correction to Energy 0.399186 Eh
Thermal correction to Enthalpy 0.400130 Eh
Thermal correction to Gibbs Free Energy 0.324800 Eh
Sum of electronic and zero-point Energies -1033.564904 Eh
Sum of electronic and thermal Energies -1033.543106 Eh
Sum of electronic and thermal Enthalpies -1033.542161 Eh
Sum of electronic and thermal Free Energies -1033.617491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0002 0.0023 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6502 -158.6886 -132.1755 25.9916 1.1251 -2.8428

Report data Creative Commons License
This HTML file Creative Commons License