GENERAL INFO

Title: 000244393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149263
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: -842.668613040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5785 0.1697 -0.5932 1.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1845 -101.5372 -113.4482 -10.5638 -9.7851 0.8695

JOB |

Energies

Energy Value Units
SCF Done: -842.668596389 Eh
Zero-point correction 0.256231 Eh
Thermal correction to Energy 0.273088 Eh
Thermal correction to Enthalpy 0.274033 Eh
Thermal correction to Gibbs Free Energy 0.209867 Eh
Sum of electronic and zero-point Energies -842.412365 Eh
Sum of electronic and thermal Energies -842.395508 Eh
Sum of electronic and thermal Enthalpies -842.394564 Eh
Sum of electronic and thermal Free Energies -842.458730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6031 -0.1356 -0.5330 1.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1171 -101.1746 -114.2523 -10.9316 8.3464 -0.3581

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