GENERAL INFO

Title: 000263056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167939
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: -842.724071267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0633 -2.2425 -1.0009 3.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5402 -107.8692 -113.8719 -2.4040 2.8910 2.7665

JOB |

Energies

Energy Value Units
SCF Done: -842.724080620 Eh
Zero-point correction 0.257805 Eh
Thermal correction to Energy 0.274095 Eh
Thermal correction to Enthalpy 0.275039 Eh
Thermal correction to Gibbs Free Energy 0.211444 Eh
Sum of electronic and zero-point Energies -842.466275 Eh
Sum of electronic and thermal Energies -842.449986 Eh
Sum of electronic and thermal Enthalpies -842.449042 Eh
Sum of electronic and thermal Free Energies -842.512636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0848 -2.2094 1.0084 3.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7720 -108.0464 -113.5033 3.0550 3.4155 -2.8808

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