GENERAL INFO

Title: 000282073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O4
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: -1073.63046995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1584 -0.4499 0.1839 0.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9294 -122.8003 -145.2552 5.5346 -6.0375 -0.5543

JOB |

Energies

Energy Value Units
SCF Done: -1073.63048935 Eh
Zero-point correction 0.349980 Eh
Thermal correction to Energy 0.373061 Eh
Thermal correction to Enthalpy 0.374006 Eh
Thermal correction to Gibbs Free Energy 0.292346 Eh
Sum of electronic and zero-point Energies -1073.280509 Eh
Sum of electronic and thermal Energies -1073.257428 Eh
Sum of electronic and thermal Enthalpies -1073.256484 Eh
Sum of electronic and thermal Free Energies -1073.338143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0814 0.4557 0.2185 0.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7856 -124.4770 -145.8544 4.7549 4.8165 0.7330

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