GENERAL INFO

Title: 000071912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 5
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: -1202.87755531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0499 1.4348 3.3716 6.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4616 -146.8870 -146.0429 -16.6102 14.8553 -3.7904

JOB |

Energies

Energy Value Units
SCF Done: -1202.87753696 Eh
Zero-point correction 0.347379 Eh
Thermal correction to Energy 0.371961 Eh
Thermal correction to Enthalpy 0.372905 Eh
Thermal correction to Gibbs Free Energy 0.290771 Eh
Sum of electronic and zero-point Energies -1202.530158 Eh
Sum of electronic and thermal Energies -1202.505576 Eh
Sum of electronic and thermal Enthalpies -1202.504632 Eh
Sum of electronic and thermal Free Energies -1202.586766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9238 2.1451 3.1764 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8737 -151.2356 -150.7667 -14.0219 -5.4591 1.9499

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