GENERAL INFO

Title: 000291178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182106
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: -1075.97541435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2260 -0.7825 3.4322 7.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4107 -126.9195 -146.4631 -19.3624 10.8173 -1.4652

JOB |

Energies

Energy Value Units
SCF Done: -1075.97542838 Eh
Zero-point correction 0.393597 Eh
Thermal correction to Energy 0.416844 Eh
Thermal correction to Enthalpy 0.417788 Eh
Thermal correction to Gibbs Free Energy 0.341068 Eh
Sum of electronic and zero-point Energies -1075.581831 Eh
Sum of electronic and thermal Energies -1075.558584 Eh
Sum of electronic and thermal Enthalpies -1075.557640 Eh
Sum of electronic and thermal Free Energies -1075.634360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2343 -1.0605 -3.3416 7.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2970 -126.0633 -146.8865 19.2206 9.7870 0.5997

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