GENERAL INFO

Title: 000179626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1075.95338775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4226 -0.7179 0.4727 1.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0511 -137.4771 -143.4273 -6.2389 9.3406 -8.8499

JOB |

Energies

Energy Value Units
SCF Done: -1075.95328537 Eh
Zero-point correction 0.390236 Eh
Thermal correction to Energy 0.415790 Eh
Thermal correction to Enthalpy 0.416734 Eh
Thermal correction to Gibbs Free Energy 0.329387 Eh
Sum of electronic and zero-point Energies -1075.563049 Eh
Sum of electronic and thermal Energies -1075.537496 Eh
Sum of electronic and thermal Enthalpies -1075.536551 Eh
Sum of electronic and thermal Free Energies -1075.623898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2329 0.9973 0.5018 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6341 -139.0644 -144.5000 -3.6248 -10.1035 6.5817

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