GENERAL INFO

Title: 000282760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO5
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: -1205.27841457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 -2.0284 -4.3632 4.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7739 -143.0003 -151.0068 3.4240 1.7569 1.0725

JOB |

Energies

Energy Value Units
SCF Done: -1205.27836123 Eh
Zero-point correction 0.392321 Eh
Thermal correction to Energy 0.417195 Eh
Thermal correction to Enthalpy 0.418139 Eh
Thermal correction to Gibbs Free Energy 0.334165 Eh
Sum of electronic and zero-point Energies -1204.886041 Eh
Sum of electronic and thermal Energies -1204.861167 Eh
Sum of electronic and thermal Enthalpies -1204.860222 Eh
Sum of electronic and thermal Free Energies -1204.944196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1769 1.8998 4.4262 4.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8032 -148.1843 -147.2249 -1.0025 4.0165 -3.3151

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