GENERAL INFO

Title: 000146349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 3
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: -1000.85669001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5950 -0.2787 2.0747 2.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4589 -133.5015 -132.9611 -11.8907 11.1968 -1.5792

JOB |

Energies

Energy Value Units
SCF Done: -1000.85662232 Eh
Zero-point correction 0.387568 Eh
Thermal correction to Energy 0.410496 Eh
Thermal correction to Enthalpy 0.411440 Eh
Thermal correction to Gibbs Free Energy 0.335018 Eh
Sum of electronic and zero-point Energies -1000.469054 Eh
Sum of electronic and thermal Energies -1000.446126 Eh
Sum of electronic and thermal Enthalpies -1000.445182 Eh
Sum of electronic and thermal Free Energies -1000.521605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5577 -0.4672 2.0695 2.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8212 -128.9294 -133.0128 -11.1476 11.4779 -3.9875

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