GENERAL INFO

Title: 000153336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 6
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: -1030.06964391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0713 2.4879 1.7298 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7084 -126.7863 -113.4176 -12.5446 10.1300 -0.9300

JOB |

Energies

Energy Value Units
SCF Done: -1030.06974600 Eh
Zero-point correction 0.261503 Eh
Thermal correction to Energy 0.280733 Eh
Thermal correction to Enthalpy 0.281677 Eh
Thermal correction to Gibbs Free Energy 0.212236 Eh
Sum of electronic and zero-point Energies -1029.808243 Eh
Sum of electronic and thermal Energies -1029.789013 Eh
Sum of electronic and thermal Enthalpies -1029.788069 Eh
Sum of electronic and thermal Free Energies -1029.857510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9820 -2.1445 2.1836 3.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0708 -127.1481 -113.9796 -13.4537 -7.6309 3.2872

Report data Creative Commons License
This HTML file Creative Commons License