GENERAL INFO

Title: 000238682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O8
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: -1373.04380478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.3476 -0.0043 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2439 -132.8775 -163.5983 0.0030 10.4461 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -1373.04380770 Eh
Zero-point correction 0.342120 Eh
Thermal correction to Energy 0.369561 Eh
Thermal correction to Enthalpy 0.370505 Eh
Thermal correction to Gibbs Free Energy 0.277243 Eh
Sum of electronic and zero-point Energies -1372.701688 Eh
Sum of electronic and thermal Energies -1372.674247 Eh
Sum of electronic and thermal Enthalpies -1372.673303 Eh
Sum of electronic and thermal Free Energies -1372.766565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3482 0.0005 -0.0024 2.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3124 -134.1438 -165.6948 0.0032 -0.0060 -6.8834

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