GENERAL INFO

Title: 000274122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O7
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: -1297.87064566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0740 9.1814 1.0803 9.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7940 -188.0835 -151.2833 5.6113 -2.2722 0.0890

JOB |

Energies

Energy Value Units
SCF Done: -1297.87052985 Eh
Zero-point correction 0.341362 Eh
Thermal correction to Energy 0.365451 Eh
Thermal correction to Enthalpy 0.366395 Eh
Thermal correction to Gibbs Free Energy 0.286902 Eh
Sum of electronic and zero-point Energies -1297.529168 Eh
Sum of electronic and thermal Energies -1297.505079 Eh
Sum of electronic and thermal Enthalpies -1297.504135 Eh
Sum of electronic and thermal Free Energies -1297.583628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0355 -8.2693 -1.0790 9.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5987 -183.8272 -151.2354 -14.3075 2.2930 -0.3637

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