GENERAL INFO

Title: 000274132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170108
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: -843.896802467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3860 -1.3486 0.0159 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8006 -109.0364 -112.5995 2.1734 -0.0342 -0.0740

JOB |

Energies

Energy Value Units
SCF Done: -843.896797847 Eh
Zero-point correction 0.281365 Eh
Thermal correction to Energy 0.297737 Eh
Thermal correction to Enthalpy 0.298681 Eh
Thermal correction to Gibbs Free Energy 0.236410 Eh
Sum of electronic and zero-point Energies -843.615433 Eh
Sum of electronic and thermal Energies -843.599061 Eh
Sum of electronic and thermal Enthalpies -843.598117 Eh
Sum of electronic and thermal Free Energies -843.660388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4075 1.3099 0.0029 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0702 -109.1750 -112.6010 2.0877 -0.0025 -0.0011

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