GENERAL INFO

Title: 000296521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189748
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: -1168.10134310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3605 1.0835 0.3555 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6664 -150.8316 -144.4798 -14.1955 0.8075 3.3868

JOB |

Energies

Energy Value Units
SCF Done: -1168.10133897 Eh
Zero-point correction 0.394319 Eh
Thermal correction to Energy 0.419156 Eh
Thermal correction to Enthalpy 0.420101 Eh
Thermal correction to Gibbs Free Energy 0.339370 Eh
Sum of electronic and zero-point Energies -1167.707020 Eh
Sum of electronic and thermal Energies -1167.682183 Eh
Sum of electronic and thermal Enthalpies -1167.681238 Eh
Sum of electronic and thermal Free Energies -1167.761969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3832 1.0601 0.1516 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0111 -148.2792 -146.1387 -13.6890 4.0217 4.1357

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