GENERAL INFO

Title: 000226520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO4
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: -1169.29322120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2458 -0.1805 0.7172 0.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1571 -142.3878 -152.1580 -3.1632 0.4648 3.8085

JOB |

Energies

Energy Value Units
SCF Done: -1169.29321896 Eh
Zero-point correction 0.416417 Eh
Thermal correction to Energy 0.441818 Eh
Thermal correction to Enthalpy 0.442762 Eh
Thermal correction to Gibbs Free Energy 0.361284 Eh
Sum of electronic and zero-point Energies -1168.876802 Eh
Sum of electronic and thermal Energies -1168.851401 Eh
Sum of electronic and thermal Enthalpies -1168.850457 Eh
Sum of electronic and thermal Free Energies -1168.931935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 0.2334 -0.7009 0.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1245 -143.0165 -151.5546 3.1782 -0.2815 4.4511

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