GENERAL INFO

Title: 000189323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1077.20883136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2330 -0.5384 0.2854 2.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0253 -131.0441 -140.4460 7.3541 1.3140 -9.4780

JOB |

Energies

Energy Value Units
SCF Done: -1077.20879681 Eh
Zero-point correction 0.412660 Eh
Thermal correction to Energy 0.439121 Eh
Thermal correction to Enthalpy 0.440065 Eh
Thermal correction to Gibbs Free Energy 0.351491 Eh
Sum of electronic and zero-point Energies -1076.796137 Eh
Sum of electronic and thermal Energies -1076.769676 Eh
Sum of electronic and thermal Enthalpies -1076.768732 Eh
Sum of electronic and thermal Free Energies -1076.857306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2280 -0.0236 0.6286 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7003 -126.4490 -141.3420 4.8040 2.9471 -6.7334

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