GENERAL INFO

Title: 000185245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.06038910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9357 2.1904 0.1467 3.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5327 -138.0972 -141.1773 14.5524 -10.2741 6.2326

JOB |

Energies

Energy Value Units
SCF Done: -1002.06037518 Eh
Zero-point correction 0.414461 Eh
Thermal correction to Energy 0.436432 Eh
Thermal correction to Enthalpy 0.437376 Eh
Thermal correction to Gibbs Free Energy 0.359930 Eh
Sum of electronic and zero-point Energies -1001.645915 Eh
Sum of electronic and thermal Energies -1001.623943 Eh
Sum of electronic and thermal Enthalpies -1001.622999 Eh
Sum of electronic and thermal Free Energies -1001.700445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8671 2.2732 -0.2310 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6159 -139.0359 -140.7204 -14.8047 -9.3374 -6.2108

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