GENERAL INFO

Title: 000279118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175650
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: -843.892258145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 0.2327 0.1898 0.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2407 -110.5809 -107.3472 3.7808 -0.7956 1.8550

JOB |

Energies

Energy Value Units
SCF Done: -843.892229582 Eh
Zero-point correction 0.278713 Eh
Thermal correction to Energy 0.296108 Eh
Thermal correction to Enthalpy 0.297052 Eh
Thermal correction to Gibbs Free Energy 0.231085 Eh
Sum of electronic and zero-point Energies -843.613516 Eh
Sum of electronic and thermal Energies -843.596122 Eh
Sum of electronic and thermal Enthalpies -843.595177 Eh
Sum of electronic and thermal Free Energies -843.661144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9602 0.2057 -0.1557 0.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2202 -110.2384 -107.4571 -3.9076 -0.7851 -2.0242

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