GENERAL INFO

Title: 000127275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 6
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: -1259.61875206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5934 1.5474 -0.9604 5.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6899 -162.7567 -158.5755 -0.6170 7.4228 -6.7239

JOB |

Energies

Energy Value Units
SCF Done: -1259.61876818 Eh
Zero-point correction 0.318427 Eh
Thermal correction to Energy 0.341707 Eh
Thermal correction to Enthalpy 0.342651 Eh
Thermal correction to Gibbs Free Energy 0.265533 Eh
Sum of electronic and zero-point Energies -1259.300341 Eh
Sum of electronic and thermal Energies -1259.277061 Eh
Sum of electronic and thermal Enthalpies -1259.276117 Eh
Sum of electronic and thermal Free Energies -1259.353235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5329 -1.5988 1.1939 5.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6445 -163.7004 -157.6154 -2.0946 -6.5063 -6.1463

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