GENERAL INFO

Title: 000005952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1194.98019765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 -0.3226 -1.6067 2.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6774 -157.2515 -163.2069 -23.3131 8.1801 3.3812

JOB |

Energies

Energy Value Units
SCF Done: -1194.98008406 Eh
Zero-point correction 0.503366 Eh
Thermal correction to Energy 0.530008 Eh
Thermal correction to Enthalpy 0.530952 Eh
Thermal correction to Gibbs Free Energy 0.445658 Eh
Sum of electronic and zero-point Energies -1194.476718 Eh
Sum of electronic and thermal Energies -1194.450076 Eh
Sum of electronic and thermal Enthalpies -1194.449132 Eh
Sum of electronic and thermal Free Energies -1194.534426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6383 -0.4745 1.5936 2.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5465 -155.9918 -163.9402 21.3397 10.8395 -2.9625

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