GENERAL INFO

Title: 000106649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1065.95480154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4947 0.2359 -0.9735 1.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1263 -109.2843 -134.0395 -2.6939 10.2010 8.4172

JOB |

Energies

Energy Value Units
SCF Done: -1065.95479248 Eh
Zero-point correction 0.234075 Eh
Thermal correction to Energy 0.255237 Eh
Thermal correction to Enthalpy 0.256181 Eh
Thermal correction to Gibbs Free Energy 0.180680 Eh
Sum of electronic and zero-point Energies -1065.720718 Eh
Sum of electronic and thermal Energies -1065.699556 Eh
Sum of electronic and thermal Enthalpies -1065.698611 Eh
Sum of electronic and thermal Free Energies -1065.774112 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 -0.1393 -1.0014 1.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5478 -108.1790 -134.5505 -1.0477 -11.6715 -6.6211

Report data Creative Commons License
This HTML file Creative Commons License