GENERAL INFO

Title: 000049332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 3
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: -1107.92701847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 1.9082 -0.9937 2.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7820 -145.5394 -148.8634 -3.0440 -0.7744 3.2235

JOB |

Energies

Energy Value Units
SCF Done: -1107.92702032 Eh
Zero-point correction 0.359222 Eh
Thermal correction to Energy 0.381482 Eh
Thermal correction to Enthalpy 0.382426 Eh
Thermal correction to Gibbs Free Energy 0.305086 Eh
Sum of electronic and zero-point Energies -1107.567798 Eh
Sum of electronic and thermal Energies -1107.545538 Eh
Sum of electronic and thermal Enthalpies -1107.544594 Eh
Sum of electronic and thermal Free Energies -1107.621935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8168 1.8277 1.0772 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4533 -145.5483 -149.1478 3.1071 -0.8103 -2.9807

Report data Creative Commons License
This HTML file Creative Commons License