GENERAL INFO

Title: 000289322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O4
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: -1076.03664984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6083 2.1418 -1.1084 3.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1629 -133.3855 -135.7198 -8.4449 4.1035 2.9455

JOB |

Energies

Energy Value Units
SCF Done: -1076.03656469 Eh
Zero-point correction 0.394183 Eh
Thermal correction to Energy 0.418039 Eh
Thermal correction to Enthalpy 0.418983 Eh
Thermal correction to Gibbs Free Energy 0.337402 Eh
Sum of electronic and zero-point Energies -1075.642382 Eh
Sum of electronic and thermal Energies -1075.618526 Eh
Sum of electronic and thermal Enthalpies -1075.617581 Eh
Sum of electronic and thermal Free Energies -1075.699163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3778 2.1622 1.5131 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1811 -133.5155 -137.7035 7.9233 6.7298 -4.2334

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