GENERAL INFO

Title: 000183438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1244.41398264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2305 3.4652 -0.0530 6.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8748 -149.8062 -158.8384 -0.6309 18.1637 13.5236

JOB |

Energies

Energy Value Units
SCF Done: -1244.41391055 Eh
Zero-point correction 0.421354 Eh
Thermal correction to Energy 0.447354 Eh
Thermal correction to Enthalpy 0.448298 Eh
Thermal correction to Gibbs Free Energy 0.367023 Eh
Sum of electronic and zero-point Energies -1243.992557 Eh
Sum of electronic and thermal Energies -1243.966556 Eh
Sum of electronic and thermal Enthalpies -1243.965612 Eh
Sum of electronic and thermal Free Energies -1244.046887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7821 2.4315 0.1828 6.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1995 -146.4789 -159.8912 -0.6264 21.7130 -8.2589

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