GENERAL INFO

Title: 000216328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O6
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: -1030.08507605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6586 4.9667 1.5293 5.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1986 -113.0069 -121.4339 3.1249 -5.6581 -1.6553

JOB |

Energies

Energy Value Units
SCF Done: -1030.08508937 Eh
Zero-point correction 0.261643 Eh
Thermal correction to Energy 0.280323 Eh
Thermal correction to Enthalpy 0.281267 Eh
Thermal correction to Gibbs Free Energy 0.215945 Eh
Sum of electronic and zero-point Energies -1029.823447 Eh
Sum of electronic and thermal Energies -1029.804767 Eh
Sum of electronic and thermal Enthalpies -1029.803823 Eh
Sum of electronic and thermal Free Energies -1029.869145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7536 -4.8688 1.6695 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4587 -112.7860 -121.6633 3.0597 5.9230 1.5789

Report data Creative Commons License
This HTML file Creative Commons License