GENERAL INFO

Title: 000132473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1117.55080593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8774 -2.0841 2.0528 3.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0438 -143.4911 -142.7313 7.5665 -10.0153 17.6850

JOB |

Energies

Energy Value Units
SCF Done: -1117.55075593 Eh
Zero-point correction 0.460013 Eh
Thermal correction to Energy 0.489851 Eh
Thermal correction to Enthalpy 0.490795 Eh
Thermal correction to Gibbs Free Energy 0.393999 Eh
Sum of electronic and zero-point Energies -1117.090743 Eh
Sum of electronic and thermal Energies -1117.060905 Eh
Sum of electronic and thermal Enthalpies -1117.059960 Eh
Sum of electronic and thermal Free Energies -1117.156756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1527 1.5730 -2.2317 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3328 -146.0794 -141.8705 -5.8963 7.1988 19.1797

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