GENERAL INFO

Title: 000281466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O3
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: -1110.19270430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1837 -0.0986 -3.0548 3.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6405 -140.3882 -146.0809 -3.1350 -14.1011 -6.0776

JOB |

Energies

Energy Value Units
SCF Done: -1110.19262781 Eh
Zero-point correction 0.401390 Eh
Thermal correction to Energy 0.425528 Eh
Thermal correction to Enthalpy 0.426473 Eh
Thermal correction to Gibbs Free Energy 0.344646 Eh
Sum of electronic and zero-point Energies -1109.791237 Eh
Sum of electronic and thermal Energies -1109.767099 Eh
Sum of electronic and thermal Enthalpies -1109.766155 Eh
Sum of electronic and thermal Free Energies -1109.847982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1726 -0.1663 -3.0527 3.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7381 -139.3760 -146.9015 -1.9620 14.5981 5.4380

Report data Creative Commons License
This HTML file Creative Commons License