GENERAL INFO

Title: 000253131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.859787082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0006 0.0017 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3807 -108.1144 -116.2665 -5.3349 -0.1458 0.0873

JOB |

Energies

Energy Value Units
SCF Done: -917.859854882 Eh
Zero-point correction 0.261270 Eh
Thermal correction to Energy 0.279035 Eh
Thermal correction to Enthalpy 0.279980 Eh
Thermal correction to Gibbs Free Energy 0.213116 Eh
Sum of electronic and zero-point Energies -917.598585 Eh
Sum of electronic and thermal Energies -917.580820 Eh
Sum of electronic and thermal Enthalpies -917.579875 Eh
Sum of electronic and thermal Free Energies -917.646739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0004 0.0017 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0955 -110.5192 -114.1444 -4.4380 -2.5509 3.4913

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