GENERAL INFO

Title: 000235688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137126
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: -842.697331284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1413 -0.6454 -1.7498 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6787 -95.3045 -117.0300 -2.3778 -4.0366 -2.8919

JOB |

Energies

Energy Value Units
SCF Done: -842.697301979 Eh
Zero-point correction 0.257586 Eh
Thermal correction to Energy 0.273835 Eh
Thermal correction to Enthalpy 0.274779 Eh
Thermal correction to Gibbs Free Energy 0.211675 Eh
Sum of electronic and zero-point Energies -842.439716 Eh
Sum of electronic and thermal Energies -842.423467 Eh
Sum of electronic and thermal Enthalpies -842.422523 Eh
Sum of electronic and thermal Free Energies -842.485626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1773 -0.5834 -1.7269 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6838 -96.8364 -117.0806 -0.1772 1.4834 4.3089

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