GENERAL INFO

Title: 000087235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 7
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: -991.018053531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2672 -1.2083 -2.1957 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7037 -109.5245 -111.0103 -8.9213 3.3928 -0.9274

JOB |

Energies

Energy Value Units
SCF Done: -991.018171349 Eh
Zero-point correction 0.249764 Eh
Thermal correction to Energy 0.267598 Eh
Thermal correction to Enthalpy 0.268542 Eh
Thermal correction to Gibbs Free Energy 0.202469 Eh
Sum of electronic and zero-point Energies -990.768408 Eh
Sum of electronic and thermal Energies -990.750574 Eh
Sum of electronic and thermal Enthalpies -990.749630 Eh
Sum of electronic and thermal Free Energies -990.815702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4203 -0.0280 2.2928 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8258 -111.7294 -111.2707 5.2791 2.6530 0.5000

Report data Creative Commons License
This HTML file Creative Commons License