GENERAL INFO

Title: 000126839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1206.45256834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -5.5500 -1.4980 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7112 -168.5004 -152.3600 25.6138 -6.2529 -3.9054

JOB |

Energies

Energy Value Units
SCF Done: -1206.45248960 Eh
Zero-point correction 0.412717 Eh
Thermal correction to Energy 0.439938 Eh
Thermal correction to Enthalpy 0.440882 Eh
Thermal correction to Gibbs Free Energy 0.349735 Eh
Sum of electronic and zero-point Energies -1206.039773 Eh
Sum of electronic and thermal Energies -1206.012551 Eh
Sum of electronic and thermal Enthalpies -1206.011607 Eh
Sum of electronic and thermal Free Energies -1206.102755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1795 3.3059 -2.1567 5.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0019 -118.2277 -153.4925 15.5395 -1.4407 -0.7792

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