GENERAL INFO

Title: 000288121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO4
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: -1130.05522251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7559 -0.6071 2.5992 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2474 -135.9792 -137.6867 3.1451 -11.3124 -5.7189

JOB |

Energies

Energy Value Units
SCF Done: -1130.05519809 Eh
Zero-point correction 0.388597 Eh
Thermal correction to Energy 0.412536 Eh
Thermal correction to Enthalpy 0.413480 Eh
Thermal correction to Gibbs Free Energy 0.335737 Eh
Sum of electronic and zero-point Energies -1129.666601 Eh
Sum of electronic and thermal Energies -1129.642662 Eh
Sum of electronic and thermal Enthalpies -1129.641718 Eh
Sum of electronic and thermal Free Energies -1129.719461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7763 0.5155 2.6053 3.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6565 -136.0294 -137.3226 2.5587 11.3428 6.1582

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