GENERAL INFO

Title: 000188037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1233.03263116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8791 1.5574 -1.4329 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0353 -152.6229 -176.5710 10.7664 -6.6428 0.4276

JOB |

Energies

Energy Value Units
SCF Done: -1233.03262057 Eh
Zero-point correction 0.504150 Eh
Thermal correction to Energy 0.534429 Eh
Thermal correction to Enthalpy 0.535373 Eh
Thermal correction to Gibbs Free Energy 0.437626 Eh
Sum of electronic and zero-point Energies -1232.528471 Eh
Sum of electronic and thermal Energies -1232.498192 Eh
Sum of electronic and thermal Enthalpies -1232.497248 Eh
Sum of electronic and thermal Free Energies -1232.594994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8624 -1.5534 -1.4473 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7353 -152.7879 -176.6126 11.7529 7.4959 -0.3349

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