GENERAL INFO

Title: 000083843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1411.06538817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9955 1.3408 1.2477 5.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8562 -180.1549 -168.1795 -3.6128 -9.0312 -15.2011

JOB |

Energies

Energy Value Units
SCF Done: -1411.06532346 Eh
Zero-point correction 0.348221 Eh
Thermal correction to Energy 0.374728 Eh
Thermal correction to Enthalpy 0.375672 Eh
Thermal correction to Gibbs Free Energy 0.291637 Eh
Sum of electronic and zero-point Energies -1410.717102 Eh
Sum of electronic and thermal Energies -1410.690596 Eh
Sum of electronic and thermal Enthalpies -1410.689652 Eh
Sum of electronic and thermal Free Energies -1410.773686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0206 -1.1858 -1.3033 5.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1957 -178.8326 -169.7392 2.1959 8.1948 -15.8842

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