GENERAL INFO

Title: 000045059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1076.02146123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7468 -4.1849 0.6237 4.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2040 -140.9667 -146.4362 4.6936 -0.7906 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1076.02144999 Eh
Zero-point correction 0.390480 Eh
Thermal correction to Energy 0.416766 Eh
Thermal correction to Enthalpy 0.417710 Eh
Thermal correction to Gibbs Free Energy 0.326714 Eh
Sum of electronic and zero-point Energies -1075.630970 Eh
Sum of electronic and thermal Energies -1075.604684 Eh
Sum of electronic and thermal Enthalpies -1075.603740 Eh
Sum of electronic and thermal Free Energies -1075.694736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 4.2305 -0.0030 4.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2298 -141.0202 -146.3186 -4.7970 0.0339 0.0264

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