GENERAL INFO

Title: 000266638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23NO4
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: -1358.44602670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -5.1781 -3.2136 6.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0029 -167.0301 -175.3330 -1.9909 7.7269 5.4285

JOB |

Energies

Energy Value Units
SCF Done: -1358.44592679 Eh
Zero-point correction 0.423163 Eh
Thermal correction to Energy 0.450128 Eh
Thermal correction to Enthalpy 0.451072 Eh
Thermal correction to Gibbs Free Energy 0.362410 Eh
Sum of electronic and zero-point Energies -1358.022764 Eh
Sum of electronic and thermal Energies -1357.995799 Eh
Sum of electronic and thermal Enthalpies -1357.994855 Eh
Sum of electronic and thermal Free Energies -1358.083516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2527 4.1777 -1.7552 6.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1609 -167.0371 -175.0867 -3.1230 -5.2085 -7.5416

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