GENERAL INFO

Title: 000100069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1283.71381620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9959 -3.2073 -1.3981 4.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7903 -163.4551 -163.7463 -12.1563 3.8881 -8.1058

JOB |

Energies

Energy Value Units
SCF Done: -1283.71370037 Eh
Zero-point correction 0.447054 Eh
Thermal correction to Energy 0.475985 Eh
Thermal correction to Enthalpy 0.476929 Eh
Thermal correction to Gibbs Free Energy 0.386406 Eh
Sum of electronic and zero-point Energies -1283.266646 Eh
Sum of electronic and thermal Energies -1283.237716 Eh
Sum of electronic and thermal Enthalpies -1283.236772 Eh
Sum of electronic and thermal Free Energies -1283.327294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 4.1000 -1.4733 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8798 -169.2049 -163.9378 -1.7751 -6.7687 6.0360

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