GENERAL INFO

Title: 000290084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O5
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: -1152.33453562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0386 1.8136 0.6404 2.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7988 -144.8241 -146.2423 9.6532 -1.3887 -0.6896

JOB |

Energies

Energy Value Units
SCF Done: -1152.33454855 Eh
Zero-point correction 0.421971 Eh
Thermal correction to Energy 0.447334 Eh
Thermal correction to Enthalpy 0.448278 Eh
Thermal correction to Gibbs Free Energy 0.366521 Eh
Sum of electronic and zero-point Energies -1151.912578 Eh
Sum of electronic and thermal Energies -1151.887215 Eh
Sum of electronic and thermal Enthalpies -1151.886270 Eh
Sum of electronic and thermal Free Energies -1151.968027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0073 1.8290 -0.6467 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6829 -145.2866 -146.2450 -9.4339 -0.9325 0.5046

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