GENERAL INFO

Title: 000183768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1209.62735495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8339 -2.4480 2.2189 3.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1748 -154.9288 -154.1826 16.0450 -4.7912 -5.4309

JOB |

Energies

Energy Value Units
SCF Done: -1209.62724028 Eh
Zero-point correction 0.468512 Eh
Thermal correction to Energy 0.493941 Eh
Thermal correction to Enthalpy 0.494886 Eh
Thermal correction to Gibbs Free Energy 0.415467 Eh
Sum of electronic and zero-point Energies -1209.158728 Eh
Sum of electronic and thermal Energies -1209.133299 Eh
Sum of electronic and thermal Enthalpies -1209.132355 Eh
Sum of electronic and thermal Free Energies -1209.211774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9557 -2.7292 -1.7321 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6236 -154.2432 -154.7664 -16.4609 -2.3669 6.8810

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