GENERAL INFO

Title: 000067120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.853818259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0530 0.5973 1.5967 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6321 -111.5925 -107.7196 -7.5554 -12.2161 -1.3650

JOB |

Energies

Energy Value Units
SCF Done: -843.853805647 Eh
Zero-point correction 0.277684 Eh
Thermal correction to Energy 0.294682 Eh
Thermal correction to Enthalpy 0.295627 Eh
Thermal correction to Gibbs Free Energy 0.231541 Eh
Sum of electronic and zero-point Energies -843.576121 Eh
Sum of electronic and thermal Energies -843.559123 Eh
Sum of electronic and thermal Enthalpies -843.558179 Eh
Sum of electronic and thermal Free Energies -843.622265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0327 -0.4885 -1.6704 3.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3354 -111.3577 -108.3367 6.5960 12.4033 -1.6534

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