GENERAL INFO

Title: 000286865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185281
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: -1054.95978811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9563 3.4515 1.3999 4.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9606 -114.3006 -145.7264 0.3495 -1.2189 0.6738

JOB |

Energies

Energy Value Units
SCF Done: -1054.95981679 Eh
Zero-point correction 0.386844 Eh
Thermal correction to Energy 0.408999 Eh
Thermal correction to Enthalpy 0.409943 Eh
Thermal correction to Gibbs Free Energy 0.336294 Eh
Sum of electronic and zero-point Energies -1054.572973 Eh
Sum of electronic and thermal Energies -1054.550818 Eh
Sum of electronic and thermal Enthalpies -1054.549874 Eh
Sum of electronic and thermal Free Energies -1054.623523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1913 3.3335 1.1451 4.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4414 -114.6297 -145.8374 -0.5753 -0.5515 -0.5534

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