GENERAL INFO

Title: 000148043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1104.03320262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5491 -3.0152 0.3216 3.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8511 -131.8664 -129.4589 -8.5490 3.9754 2.1747

JOB |

Energies

Energy Value Units
SCF Done: -1104.03317498 Eh
Zero-point correction 0.242091 Eh
Thermal correction to Energy 0.261334 Eh
Thermal correction to Enthalpy 0.262279 Eh
Thermal correction to Gibbs Free Energy 0.195068 Eh
Sum of electronic and zero-point Energies -1103.791084 Eh
Sum of electronic and thermal Energies -1103.771841 Eh
Sum of electronic and thermal Enthalpies -1103.770896 Eh
Sum of electronic and thermal Free Energies -1103.838107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5301 -3.0374 -0.1766 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6317 -132.3868 -128.8628 -8.7280 1.1919 2.1792

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