GENERAL INFO

Title: 000249496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4
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: -922.641096893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9903 0.3712 -2.0836 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5641 -101.4238 -125.6945 2.9176 -6.6678 1.8021

JOB |

Energies

Energy Value Units
SCF Done: -922.641125607 Eh
Zero-point correction 0.347195 Eh
Thermal correction to Energy 0.369114 Eh
Thermal correction to Enthalpy 0.370058 Eh
Thermal correction to Gibbs Free Energy 0.295244 Eh
Sum of electronic and zero-point Energies -922.293930 Eh
Sum of electronic and thermal Energies -922.272012 Eh
Sum of electronic and thermal Enthalpies -922.271068 Eh
Sum of electronic and thermal Free Energies -922.345882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9784 -0.7762 -1.9877 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6709 -101.3341 -124.8407 -1.9767 -7.9663 1.5856

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