GENERAL INFO

Title: 000233128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO3
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: -1055.00350898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5990 0.9430 1.1037 1.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8508 -131.7976 -144.2186 -4.3288 -0.7446 -6.7364

JOB |

Energies

Energy Value Units
SCF Done: -1055.00349783 Eh
Zero-point correction 0.386708 Eh
Thermal correction to Energy 0.409639 Eh
Thermal correction to Enthalpy 0.410583 Eh
Thermal correction to Gibbs Free Energy 0.329704 Eh
Sum of electronic and zero-point Energies -1054.616790 Eh
Sum of electronic and thermal Energies -1054.593859 Eh
Sum of electronic and thermal Enthalpies -1054.592915 Eh
Sum of electronic and thermal Free Energies -1054.673794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4466 -0.4268 -1.4443 1.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9646 -129.9485 -147.7608 3.6579 1.9238 0.0781

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