GENERAL INFO

Title: 000291703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181674
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: -843.875184652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8969 1.6112 1.0033 7.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0885 -105.3903 -113.5990 20.3697 2.2373 -1.7625

JOB |

Energies

Energy Value Units
SCF Done: -843.875206332 Eh
Zero-point correction 0.279142 Eh
Thermal correction to Energy 0.295700 Eh
Thermal correction to Enthalpy 0.296644 Eh
Thermal correction to Gibbs Free Energy 0.235929 Eh
Sum of electronic and zero-point Energies -843.596064 Eh
Sum of electronic and thermal Energies -843.579506 Eh
Sum of electronic and thermal Enthalpies -843.578562 Eh
Sum of electronic and thermal Free Energies -843.639277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8833 1.7060 0.9391 7.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6400 -105.9720 -113.5266 20.6999 1.8274 -1.9113

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