GENERAL INFO

Title: 000092025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1208.64456450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2535 1.1302 -1.2935 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4215 -159.2284 -166.9851 -0.2668 1.6523 -3.5467

JOB |

Energies

Energy Value Units
SCF Done: -1208.64457950 Eh
Zero-point correction 0.444429 Eh
Thermal correction to Energy 0.471956 Eh
Thermal correction to Enthalpy 0.472900 Eh
Thermal correction to Gibbs Free Energy 0.385177 Eh
Sum of electronic and zero-point Energies -1208.200151 Eh
Sum of electronic and thermal Energies -1208.172623 Eh
Sum of electronic and thermal Enthalpies -1208.171679 Eh
Sum of electronic and thermal Free Energies -1208.259402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2499 1.1507 -1.2871 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3937 -159.1813 -167.2444 -0.0311 1.9056 -3.1579

Report data Creative Commons License
This HTML file Creative Commons License