GENERAL INFO

Title: 000001680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1112.85140550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7279 -3.3332 -1.5686 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5964 -143.5356 -136.0411 4.5469 0.6959 -2.9617

JOB |

Energies

Energy Value Units
SCF Done: -1112.85139785 Eh
Zero-point correction 0.377681 Eh
Thermal correction to Energy 0.400225 Eh
Thermal correction to Enthalpy 0.401169 Eh
Thermal correction to Gibbs Free Energy 0.324947 Eh
Sum of electronic and zero-point Energies -1112.473716 Eh
Sum of electronic and thermal Energies -1112.451173 Eh
Sum of electronic and thermal Enthalpies -1112.450228 Eh
Sum of electronic and thermal Free Energies -1112.526451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 -3.1597 1.8284 3.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9924 -143.3535 -136.5630 -4.3537 0.9962 3.6698

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