GENERAL INFO

Title: 000042715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29727
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: -1130.04751882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8788 3.3124 -2.6019 4.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6718 -145.0911 -138.4031 12.4421 15.6750 -10.8651

JOB |

Energies

Energy Value Units
SCF Done: -1130.04741179 Eh
Zero-point correction 0.389724 Eh
Thermal correction to Energy 0.413390 Eh
Thermal correction to Enthalpy 0.414334 Eh
Thermal correction to Gibbs Free Energy 0.334504 Eh
Sum of electronic and zero-point Energies -1129.657687 Eh
Sum of electronic and thermal Energies -1129.634022 Eh
Sum of electronic and thermal Enthalpies -1129.633078 Eh
Sum of electronic and thermal Free Energies -1129.712907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1667 4.0296 1.4984 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0269 -135.2274 -146.0219 -5.8628 20.3304 8.1797

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