GENERAL INFO

Title: 000232846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.778533612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2802 -0.1906 -0.2078 3.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8537 -92.6274 -108.9183 -1.8640 0.3990 -1.3838

JOB |

Energies

Energy Value Units
SCF Done: -768.778514691 Eh
Zero-point correction 0.278037 Eh
Thermal correction to Energy 0.293153 Eh
Thermal correction to Enthalpy 0.294097 Eh
Thermal correction to Gibbs Free Energy 0.235991 Eh
Sum of electronic and zero-point Energies -768.500478 Eh
Sum of electronic and thermal Energies -768.485362 Eh
Sum of electronic and thermal Enthalpies -768.484418 Eh
Sum of electronic and thermal Free Energies -768.542524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2679 -0.3589 -0.1782 3.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9261 -92.7976 -108.9910 -2.6000 0.4948 -0.6222

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