GENERAL INFO

Title: 000224214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131134
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: -917.788674492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4148 -5.2723 0.7647 6.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7262 -108.3343 -133.2826 6.0717 25.0267 -0.4069

JOB |

Energies

Energy Value Units
SCF Done: -917.788700037 Eh
Zero-point correction 0.259726 Eh
Thermal correction to Energy 0.277730 Eh
Thermal correction to Enthalpy 0.278674 Eh
Thermal correction to Gibbs Free Energy 0.210955 Eh
Sum of electronic and zero-point Energies -917.528974 Eh
Sum of electronic and thermal Energies -917.510970 Eh
Sum of electronic and thermal Enthalpies -917.510026 Eh
Sum of electronic and thermal Free Energies -917.577745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3302 -4.0949 -3.5151 6.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4425 -112.5262 -117.4848 -22.0428 14.8861 5.6868

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