GENERAL INFO

Title: 000237709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.879789652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9202 0.1385 -2.7915 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5182 -103.4435 -110.7750 7.8749 -1.1800 8.9335

JOB |

Energies

Energy Value Units
SCF Done: -843.879798206 Eh
Zero-point correction 0.279138 Eh
Thermal correction to Energy 0.296540 Eh
Thermal correction to Enthalpy 0.297484 Eh
Thermal correction to Gibbs Free Energy 0.231875 Eh
Sum of electronic and zero-point Energies -843.600660 Eh
Sum of electronic and thermal Energies -843.583258 Eh
Sum of electronic and thermal Enthalpies -843.582314 Eh
Sum of electronic and thermal Free Energies -843.647923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9578 0.1764 -2.7645 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9139 -104.0792 -111.9799 6.9417 -1.1561 8.2372

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