GENERAL INFO

Title: 000146817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.943598369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 4.0850 3.3822 5.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4281 -119.4655 -123.9994 -18.5222 -1.7292 -1.1193

JOB |

Energies

Energy Value Units
SCF Done: -992.943539909 Eh
Zero-point correction 0.262152 Eh
Thermal correction to Energy 0.281850 Eh
Thermal correction to Enthalpy 0.282794 Eh
Thermal correction to Gibbs Free Energy 0.212684 Eh
Sum of electronic and zero-point Energies -992.681388 Eh
Sum of electronic and thermal Energies -992.661690 Eh
Sum of electronic and thermal Enthalpies -992.660746 Eh
Sum of electronic and thermal Free Energies -992.730856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3873 -3.7167 3.7969 5.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3168 -119.1024 -124.5098 -18.5053 3.8262 0.6715

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