GENERAL INFO

Title: 000231976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139550
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: -917.879564910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.6505 -0.0020 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0060 -110.7068 -119.7617 -0.0005 -1.2401 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -917.879560189 Eh
Zero-point correction 0.261404 Eh
Thermal correction to Energy 0.279268 Eh
Thermal correction to Enthalpy 0.280212 Eh
Thermal correction to Gibbs Free Energy 0.211313 Eh
Sum of electronic and zero-point Energies -917.618156 Eh
Sum of electronic and thermal Energies -917.600292 Eh
Sum of electronic and thermal Enthalpies -917.599348 Eh
Sum of electronic and thermal Free Energies -917.668247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6505 0.0001 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9911 -110.7941 -119.7768 -0.0002 1.3190 0.0002

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