GENERAL INFO

Title: 000162202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100319
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: -1000.87077511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5549 -0.5888 2.6050 3.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0076 -129.7764 -139.5412 -0.9498 -4.7910 4.0442

JOB |

Energies

Energy Value Units
SCF Done: -1000.87079739 Eh
Zero-point correction 0.387427 Eh
Thermal correction to Energy 0.411151 Eh
Thermal correction to Enthalpy 0.412095 Eh
Thermal correction to Gibbs Free Energy 0.332508 Eh
Sum of electronic and zero-point Energies -1000.483370 Eh
Sum of electronic and thermal Energies -1000.459647 Eh
Sum of electronic and thermal Enthalpies -1000.458703 Eh
Sum of electronic and thermal Free Energies -1000.538289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5452 -0.5977 -2.6090 3.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1433 -130.1254 -139.2935 0.4051 -4.9730 -4.2362

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