GENERAL INFO

Title: 000189603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116931
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: -1130.07387337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 -0.1605 -0.6666 2.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9964 -132.6281 -150.8700 12.3444 -8.6830 8.0237

JOB |

Energies

Energy Value Units
SCF Done: -1130.07380503 Eh
Zero-point correction 0.389927 Eh
Thermal correction to Energy 0.413369 Eh
Thermal correction to Enthalpy 0.414313 Eh
Thermal correction to Gibbs Free Energy 0.338083 Eh
Sum of electronic and zero-point Energies -1129.683878 Eh
Sum of electronic and thermal Energies -1129.660437 Eh
Sum of electronic and thermal Enthalpies -1129.659492 Eh
Sum of electronic and thermal Free Energies -1129.735722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8770 0.4930 0.4945 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9545 -138.1082 -150.1525 -12.2124 -8.2477 -9.0430

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