GENERAL INFO

Title: 000283540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.643057117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5637 2.1430 2.1454 3.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7343 -99.4858 -102.2466 -4.7734 -5.1621 4.0781

JOB |

Energies

Energy Value Units
SCF Done: -804.643079287 Eh
Zero-point correction 0.251854 Eh
Thermal correction to Energy 0.267649 Eh
Thermal correction to Enthalpy 0.268593 Eh
Thermal correction to Gibbs Free Energy 0.205443 Eh
Sum of electronic and zero-point Energies -804.391226 Eh
Sum of electronic and thermal Energies -804.375430 Eh
Sum of electronic and thermal Enthalpies -804.374486 Eh
Sum of electronic and thermal Free Energies -804.437637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6386 -2.8567 0.8029 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5902 -97.0312 -104.5026 -6.2050 2.0130 -2.0130

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