GENERAL INFO

Title: 000180429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1003.28441555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0597 1.5794 0.3405 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5527 -152.7088 -139.5811 4.7687 -2.3274 3.3449

JOB |

Energies

Energy Value Units
SCF Done: -1003.28431752 Eh
Zero-point correction 0.434163 Eh
Thermal correction to Energy 0.457875 Eh
Thermal correction to Enthalpy 0.458819 Eh
Thermal correction to Gibbs Free Energy 0.382880 Eh
Sum of electronic and zero-point Energies -1002.850154 Eh
Sum of electronic and thermal Energies -1002.826442 Eh
Sum of electronic and thermal Enthalpies -1002.825498 Eh
Sum of electronic and thermal Free Energies -1002.901438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0650 1.5947 0.2571 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5366 -152.2977 -139.9828 4.7574 -2.3252 4.1224

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