GENERAL INFO

Title: 000226519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O7
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: -1335.94699599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0700 5.8482 2.4095 7.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6428 -159.9615 -158.2961 1.7248 -2.1052 -3.3912

JOB |

Energies

Energy Value Units
SCF Done: -1335.94702815 Eh
Zero-point correction 0.341686 Eh
Thermal correction to Energy 0.368685 Eh
Thermal correction to Enthalpy 0.369630 Eh
Thermal correction to Gibbs Free Energy 0.281120 Eh
Sum of electronic and zero-point Energies -1335.605342 Eh
Sum of electronic and thermal Energies -1335.578343 Eh
Sum of electronic and thermal Enthalpies -1335.577399 Eh
Sum of electronic and thermal Free Energies -1335.665908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9388 5.2411 3.6512 7.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0074 -159.0095 -160.2033 2.2945 -1.7843 -4.0242

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