GENERAL INFO

Title: 000260424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O5
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: -1148.76029057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5915 1.3665 1.3574 3.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0375 -157.5079 -140.2594 -1.2245 -13.9634 23.1796

JOB |

Energies

Energy Value Units
SCF Done: -1148.76031177 Eh
Zero-point correction 0.352160 Eh
Thermal correction to Energy 0.375832 Eh
Thermal correction to Enthalpy 0.376776 Eh
Thermal correction to Gibbs Free Energy 0.296431 Eh
Sum of electronic and zero-point Energies -1148.408152 Eh
Sum of electronic and thermal Energies -1148.384480 Eh
Sum of electronic and thermal Enthalpies -1148.383535 Eh
Sum of electronic and thermal Free Energies -1148.463881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0270 2.1611 -1.2828 3.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7854 -148.8800 -154.5951 3.0431 -15.7765 -20.6591

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