GENERAL INFO

Title: 000070062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49459
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: -1000.86416266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 1.0201 0.7607 1.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2767 -138.7186 -134.3622 10.9764 -4.4389 4.6442

JOB |

Energies

Energy Value Units
SCF Done: -1000.86409543 Eh
Zero-point correction 0.389940 Eh
Thermal correction to Energy 0.412718 Eh
Thermal correction to Enthalpy 0.413662 Eh
Thermal correction to Gibbs Free Energy 0.335722 Eh
Sum of electronic and zero-point Energies -1000.474156 Eh
Sum of electronic and thermal Energies -1000.451378 Eh
Sum of electronic and thermal Enthalpies -1000.450433 Eh
Sum of electronic and thermal Free Energies -1000.528373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1980 -0.9047 0.8538 1.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2832 -140.3547 -133.6441 10.9482 3.2421 -4.3088

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