GENERAL INFO

Title: 000004428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4
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: -1130.06188438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0796 -3.0423 2.7581 7.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2194 -139.2816 -142.1722 -11.4413 8.3440 -4.3588

JOB |

Energies

Energy Value Units
SCF Done: -1130.06188958 Eh
Zero-point correction 0.392580 Eh
Thermal correction to Energy 0.413584 Eh
Thermal correction to Enthalpy 0.414528 Eh
Thermal correction to Gibbs Free Energy 0.344012 Eh
Sum of electronic and zero-point Energies -1129.669310 Eh
Sum of electronic and thermal Energies -1129.648305 Eh
Sum of electronic and thermal Enthalpies -1129.647361 Eh
Sum of electronic and thermal Free Energies -1129.717878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9518 3.3155 2.7210 7.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9613 -139.9225 -142.4335 -12.3467 -8.6567 3.9761

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