GENERAL INFO

Title: 000233127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO3
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: -1053.81785754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9946 -0.6988 1.5136 1.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4462 -125.8577 -146.5037 -0.0848 2.4097 1.9778

JOB |

Energies

Energy Value Units
SCF Done: -1053.81783305 Eh
Zero-point correction 0.367641 Eh
Thermal correction to Energy 0.387926 Eh
Thermal correction to Enthalpy 0.388871 Eh
Thermal correction to Gibbs Free Energy 0.316545 Eh
Sum of electronic and zero-point Energies -1053.450193 Eh
Sum of electronic and thermal Energies -1053.429907 Eh
Sum of electronic and thermal Enthalpies -1053.428962 Eh
Sum of electronic and thermal Free Energies -1053.501288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 0.8064 1.4937 1.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6771 -126.0435 -146.4919 -0.6407 -2.6498 -2.4559

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