GENERAL INFO

Title: 000188205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -951.760939947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2703 2.5095 -2.1996 3.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0339 -113.8824 -108.1510 7.2343 0.6475 2.6210

JOB |

Energies

Energy Value Units
SCF Done: -951.760931988 Eh
Zero-point correction 0.221119 Eh
Thermal correction to Energy 0.237629 Eh
Thermal correction to Enthalpy 0.238573 Eh
Thermal correction to Gibbs Free Energy 0.177051 Eh
Sum of electronic and zero-point Energies -951.539813 Eh
Sum of electronic and thermal Energies -951.523303 Eh
Sum of electronic and thermal Enthalpies -951.522359 Eh
Sum of electronic and thermal Free Energies -951.583881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2851 -3.3292 -0.1278 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5904 -113.1209 -108.3011 -5.3071 -5.1671 -3.4503

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