GENERAL INFO

Title: 000156202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1221.49950494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1306 1.2439 -2.8961 5.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8227 -144.4614 -146.0417 -12.4625 9.2582 5.8634

JOB |

Energies

Energy Value Units
SCF Done: -1221.49950659 Eh
Zero-point correction 0.317633 Eh
Thermal correction to Energy 0.336669 Eh
Thermal correction to Enthalpy 0.337613 Eh
Thermal correction to Gibbs Free Energy 0.269549 Eh
Sum of electronic and zero-point Energies -1221.181874 Eh
Sum of electronic and thermal Energies -1221.162838 Eh
Sum of electronic and thermal Enthalpies -1221.161893 Eh
Sum of electronic and thermal Free Energies -1221.229958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0569 -1.4463 -2.9062 5.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9220 -145.5291 -146.0137 -12.8286 -8.8656 -6.3204

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