GENERAL INFO

Title: 000242039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146397
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: -842.700751324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6328 -0.3487 -1.3167 2.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6533 -105.8406 -110.9081 1.6018 1.6347 0.6385

JOB |

Energies

Energy Value Units
SCF Done: -842.700734510 Eh
Zero-point correction 0.256713 Eh
Thermal correction to Energy 0.273488 Eh
Thermal correction to Enthalpy 0.274433 Eh
Thermal correction to Gibbs Free Energy 0.208614 Eh
Sum of electronic and zero-point Energies -842.444022 Eh
Sum of electronic and thermal Energies -842.427246 Eh
Sum of electronic and thermal Enthalpies -842.426302 Eh
Sum of electronic and thermal Free Energies -842.492121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5346 -0.1479 1.4645 2.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9399 -106.1022 -110.3066 -1.1209 3.2173 -1.4059

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