GENERAL INFO

Title: 000191724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 O 8
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: -1620.97958427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1272 -1.1255 -2.3559 2.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0962 -175.2577 -196.0019 -8.4126 14.2576 -6.3968

JOB |

Energies

Energy Value Units
SCF Done: -1620.97951106 Eh
Zero-point correction 0.433390 Eh
Thermal correction to Energy 0.465295 Eh
Thermal correction to Enthalpy 0.466239 Eh
Thermal correction to Gibbs Free Energy 0.362591 Eh
Sum of electronic and zero-point Energies -1620.546122 Eh
Sum of electronic and thermal Energies -1620.514216 Eh
Sum of electronic and thermal Enthalpies -1620.513272 Eh
Sum of electronic and thermal Free Energies -1620.616920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 1.8199 1.8776 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8411 -181.6681 -194.5046 2.2909 -11.0430 -9.2439

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