GENERAL INFO

Title: 000222147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO6
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: -1356.52392372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8690 2.4241 -3.9340 4.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6712 -174.1633 -149.5153 3.9845 -11.2234 -14.8898

JOB |

Energies

Energy Value Units
SCF Done: -1356.52388888 Eh
Zero-point correction 0.404248 Eh
Thermal correction to Energy 0.434295 Eh
Thermal correction to Enthalpy 0.435239 Eh
Thermal correction to Gibbs Free Energy 0.337718 Eh
Sum of electronic and zero-point Energies -1356.119641 Eh
Sum of electronic and thermal Energies -1356.089594 Eh
Sum of electronic and thermal Enthalpies -1356.088650 Eh
Sum of electronic and thermal Free Energies -1356.186171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 -4.6190 -0.5061 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8043 -141.8628 -180.7151 -12.5300 3.6400 0.1847

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