GENERAL INFO

Title: 000231094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140359
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: -843.844020986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2794 -1.8004 3.0135 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8945 -95.8677 -116.5992 -6.0857 -6.1302 2.4388

JOB |

Energies

Energy Value Units
SCF Done: -843.843985822 Eh
Zero-point correction 0.278012 Eh
Thermal correction to Energy 0.295669 Eh
Thermal correction to Enthalpy 0.296613 Eh
Thermal correction to Gibbs Free Energy 0.231123 Eh
Sum of electronic and zero-point Energies -843.565974 Eh
Sum of electronic and thermal Energies -843.548317 Eh
Sum of electronic and thermal Enthalpies -843.547373 Eh
Sum of electronic and thermal Free Energies -843.612863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1341 1.1383 3.3737 3.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7061 -95.9285 -117.3743 -6.9616 4.0751 1.7437

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