GENERAL INFO

Title: 000059819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.47431424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5050 5.0763 -1.2417 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4577 -113.5312 -143.0989 22.5558 -5.5131 -3.1911

JOB |

Energies

Energy Value Units
SCF Done: -1130.47422206 Eh
Zero-point correction 0.404565 Eh
Thermal correction to Energy 0.427973 Eh
Thermal correction to Enthalpy 0.428917 Eh
Thermal correction to Gibbs Free Energy 0.352438 Eh
Sum of electronic and zero-point Energies -1130.069657 Eh
Sum of electronic and thermal Energies -1130.046249 Eh
Sum of electronic and thermal Enthalpies -1130.045305 Eh
Sum of electronic and thermal Free Energies -1130.121784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5104 5.3019 -0.7495 5.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4963 -112.9454 -143.3637 23.0790 1.5938 1.8523

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