GENERAL INFO

Title: 000104044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 9
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: -1486.27444840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0457 1.0020 0.0701 1.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3374 -170.7278 -162.5080 -0.8503 15.8255 0.4842

JOB |

Energies

Energy Value Units
SCF Done: -1486.27447479 Eh
Zero-point correction 0.350949 Eh
Thermal correction to Energy 0.380442 Eh
Thermal correction to Enthalpy 0.381387 Eh
Thermal correction to Gibbs Free Energy 0.285835 Eh
Sum of electronic and zero-point Energies -1485.923525 Eh
Sum of electronic and thermal Energies -1485.894032 Eh
Sum of electronic and thermal Enthalpies -1485.893088 Eh
Sum of electronic and thermal Free Energies -1485.988640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 1.0053 0.0228 1.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6445 -171.0464 -165.2739 -0.0188 16.4611 0.1307

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