GENERAL INFO

Title: 000220401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
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: -1244.39405134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1782 -0.5988 -2.0996 5.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6355 -145.7430 -154.3900 -4.0455 13.3603 0.9132

JOB |

Energies

Energy Value Units
SCF Done: -1244.39397610 Eh
Zero-point correction 0.417844 Eh
Thermal correction to Energy 0.445302 Eh
Thermal correction to Enthalpy 0.446247 Eh
Thermal correction to Gibbs Free Energy 0.359743 Eh
Sum of electronic and zero-point Energies -1243.976132 Eh
Sum of electronic and thermal Energies -1243.948674 Eh
Sum of electronic and thermal Enthalpies -1243.947729 Eh
Sum of electronic and thermal Free Energies -1244.034233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9734 -1.0076 -2.4145 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9833 -145.4917 -156.9155 -1.9890 14.0244 -0.4220

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