GENERAL INFO

Title: 000287634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184753
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: -1075.99900704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7099 5.7790 -0.4763 5.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3639 -138.6908 -145.0807 4.6984 -8.1630 3.1119

JOB |

Energies

Energy Value Units
SCF Done: -1075.99898493 Eh
Zero-point correction 0.398438 Eh
Thermal correction to Energy 0.420023 Eh
Thermal correction to Enthalpy 0.420967 Eh
Thermal correction to Gibbs Free Energy 0.346884 Eh
Sum of electronic and zero-point Energies -1075.600547 Eh
Sum of electronic and thermal Energies -1075.578962 Eh
Sum of electronic and thermal Enthalpies -1075.578018 Eh
Sum of electronic and thermal Free Energies -1075.652101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5496 -5.8120 -0.2212 5.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3531 -139.4141 -144.9946 6.1300 7.6313 -2.6631

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