GENERAL INFO

Title: 000181684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106017
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: -843.857471441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4696 -1.1745 0.6215 1.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1448 -101.3264 -110.1947 0.8152 -1.9300 2.8875

JOB |

Energies

Energy Value Units
SCF Done: -843.857439763 Eh
Zero-point correction 0.279287 Eh
Thermal correction to Energy 0.296246 Eh
Thermal correction to Enthalpy 0.297190 Eh
Thermal correction to Gibbs Free Energy 0.235876 Eh
Sum of electronic and zero-point Energies -843.578153 Eh
Sum of electronic and thermal Energies -843.561194 Eh
Sum of electronic and thermal Enthalpies -843.560250 Eh
Sum of electronic and thermal Free Energies -843.621564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5356 -1.1387 0.5200 1.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0170 -101.6119 -109.8821 1.2337 -2.7715 3.0983

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