GENERAL INFO

Title: 000159982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1373.93381184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7662 -3.3336 1.6560 6.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0569 -162.4965 -163.7675 -12.9882 -11.9933 5.6822

JOB |

Energies

Energy Value Units
SCF Done: -1373.93371304 Eh
Zero-point correction 0.350681 Eh
Thermal correction to Energy 0.376986 Eh
Thermal correction to Enthalpy 0.377930 Eh
Thermal correction to Gibbs Free Energy 0.293196 Eh
Sum of electronic and zero-point Energies -1373.583032 Eh
Sum of electronic and thermal Energies -1373.556727 Eh
Sum of electronic and thermal Enthalpies -1373.555783 Eh
Sum of electronic and thermal Free Energies -1373.640517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0355 -3.0827 1.3082 6.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9827 -161.6187 -163.2710 -13.3999 -12.2810 6.4234

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