GENERAL INFO

Title: 000283694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.07580080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2228 5.1770 0.8492 6.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7038 -143.7135 -140.2750 -2.8420 -2.4659 1.4951

JOB |

Energies

Energy Value Units
SCF Done: -1002.07580769 Eh
Zero-point correction 0.412288 Eh
Thermal correction to Energy 0.436012 Eh
Thermal correction to Enthalpy 0.436957 Eh
Thermal correction to Gibbs Free Energy 0.357212 Eh
Sum of electronic and zero-point Energies -1001.663520 Eh
Sum of electronic and thermal Energies -1001.639795 Eh
Sum of electronic and thermal Enthalpies -1001.638851 Eh
Sum of electronic and thermal Free Energies -1001.718596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2278 5.1939 -0.7177 6.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7892 -143.6829 -140.3330 1.5253 -1.6692 -1.9289

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