GENERAL INFO

Title: 000217747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO4
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: -1168.11344490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0533 3.3787 -5.1449 6.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3172 -142.9782 -143.8674 0.2172 -1.5195 -5.6295

JOB |

Energies

Energy Value Units
SCF Done: -1168.11338923 Eh
Zero-point correction 0.390043 Eh
Thermal correction to Energy 0.417143 Eh
Thermal correction to Enthalpy 0.418087 Eh
Thermal correction to Gibbs Free Energy 0.329231 Eh
Sum of electronic and zero-point Energies -1167.723346 Eh
Sum of electronic and thermal Energies -1167.696246 Eh
Sum of electronic and thermal Enthalpies -1167.695302 Eh
Sum of electronic and thermal Free Energies -1167.784159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4187 -4.3517 4.4594 6.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1285 -139.7826 -146.2854 -2.2694 -1.3456 -5.1366

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