GENERAL INFO

Title: 000115369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 3 O 7
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: -1655.17092908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8147 -2.7459 -2.6170 6.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0735 -206.0025 -203.3938 1.6246 12.4496 -8.9281

JOB |

Energies

Energy Value Units
SCF Done: -1655.17089964 Eh
Zero-point correction 0.440452 Eh
Thermal correction to Energy 0.472094 Eh
Thermal correction to Enthalpy 0.473038 Eh
Thermal correction to Gibbs Free Energy 0.376350 Eh
Sum of electronic and zero-point Energies -1654.730447 Eh
Sum of electronic and thermal Energies -1654.698805 Eh
Sum of electronic and thermal Enthalpies -1654.697861 Eh
Sum of electronic and thermal Free Energies -1654.794550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 -3.8295 0.7966 6.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7335 -212.9718 -197.9263 9.5942 2.8988 5.5088

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