GENERAL INFO

Title: 000211402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135056
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: -1130.07397614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3755 0.9203 -1.5282 2.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4310 -127.9189 -143.7675 2.0309 -9.3651 3.0415

JOB |

Energies

Energy Value Units
SCF Done: -1130.07397716 Eh
Zero-point correction 0.390136 Eh
Thermal correction to Energy 0.412557 Eh
Thermal correction to Enthalpy 0.413501 Eh
Thermal correction to Gibbs Free Energy 0.335598 Eh
Sum of electronic and zero-point Energies -1129.683841 Eh
Sum of electronic and thermal Energies -1129.661420 Eh
Sum of electronic and thermal Enthalpies -1129.660476 Eh
Sum of electronic and thermal Free Energies -1129.738379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3281 0.3838 1.7793 2.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9293 -127.6069 -145.6123 0.9934 -8.7531 1.6880

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