GENERAL INFO

Title: 000236698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.671172801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -0.1018 0.2436 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3021 -103.4726 -111.6187 3.4287 6.9212 3.7034

JOB |

Energies

Energy Value Units
SCF Done: -842.671123658 Eh
Zero-point correction 0.256286 Eh
Thermal correction to Energy 0.273139 Eh
Thermal correction to Enthalpy 0.274083 Eh
Thermal correction to Gibbs Free Energy 0.209945 Eh
Sum of electronic and zero-point Energies -842.414837 Eh
Sum of electronic and thermal Energies -842.397985 Eh
Sum of electronic and thermal Enthalpies -842.397040 Eh
Sum of electronic and thermal Free Energies -842.461178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6884 0.1266 -0.1766 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9294 -101.4658 -113.2697 -7.1172 2.8944 1.6228

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