GENERAL INFO

Title: 000222270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130056
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: -1054.94329060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1221 0.4100 -0.9208 1.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4963 -127.8230 -137.7467 -4.3010 5.6787 1.4451

JOB |

Energies

Energy Value Units
SCF Done: -1054.94325951 Eh
Zero-point correction 0.387193 Eh
Thermal correction to Energy 0.408963 Eh
Thermal correction to Enthalpy 0.409907 Eh
Thermal correction to Gibbs Free Energy 0.334373 Eh
Sum of electronic and zero-point Energies -1054.556066 Eh
Sum of electronic and thermal Energies -1054.534296 Eh
Sum of electronic and thermal Enthalpies -1054.533352 Eh
Sum of electronic and thermal Free Energies -1054.608887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1703 -0.3932 -0.8664 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2341 -128.7187 -137.8147 -6.2861 -5.9747 -2.5203

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