GENERAL INFO

Title: 000065126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 4
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: -1078.44001885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8868 2.0001 -0.2185 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1937 -145.7640 -141.6090 8.2107 -1.7591 0.7987

JOB |

Energies

Energy Value Units
SCF Done: -1078.43998956 Eh
Zero-point correction 0.439828 Eh
Thermal correction to Energy 0.464196 Eh
Thermal correction to Enthalpy 0.465140 Eh
Thermal correction to Gibbs Free Energy 0.388068 Eh
Sum of electronic and zero-point Energies -1078.000162 Eh
Sum of electronic and thermal Energies -1077.975794 Eh
Sum of electronic and thermal Enthalpies -1077.974850 Eh
Sum of electronic and thermal Free Energies -1078.051921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8944 -1.9978 -0.0024 4.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9990 -145.8471 -141.4872 8.3827 0.4596 -0.2463

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