GENERAL INFO

Title: 000113875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1284.89583046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0696 -3.6376 -3.1629 6.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1002 -181.7510 -160.8819 1.1612 -10.5077 -3.7650

JOB |

Energies

Energy Value Units
SCF Done: -1284.89580604 Eh
Zero-point correction 0.468402 Eh
Thermal correction to Energy 0.498424 Eh
Thermal correction to Enthalpy 0.499368 Eh
Thermal correction to Gibbs Free Energy 0.403053 Eh
Sum of electronic and zero-point Energies -1284.427405 Eh
Sum of electronic and thermal Energies -1284.397382 Eh
Sum of electronic and thermal Enthalpies -1284.396438 Eh
Sum of electronic and thermal Free Energies -1284.492753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3933 3.5799 -2.6495 6.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9527 -182.0467 -160.2523 -3.2625 11.0152 0.3413

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