GENERAL INFO

Title: 000028313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 4
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: -1073.64331556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2165 0.5412 -0.8567 1.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2662 -125.5298 -140.6634 -4.8405 3.3355 5.4763

JOB |

Energies

Energy Value Units
SCF Done: -1073.64329255 Eh
Zero-point correction 0.348124 Eh
Thermal correction to Energy 0.371388 Eh
Thermal correction to Enthalpy 0.372332 Eh
Thermal correction to Gibbs Free Energy 0.291312 Eh
Sum of electronic and zero-point Energies -1073.295168 Eh
Sum of electronic and thermal Energies -1073.271905 Eh
Sum of electronic and thermal Enthalpies -1073.270961 Eh
Sum of electronic and thermal Free Energies -1073.351981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2307 -0.4989 -0.8785 1.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2886 -124.7804 -141.3256 -5.1165 -2.6913 -4.7233

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