GENERAL INFO

Title: 000234848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O7
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: -913.726753703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9464 2.6546 -0.0027 3.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7074 -87.7009 -96.9088 -3.5164 -0.0091 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -913.726743466 Eh
Zero-point correction 0.213416 Eh
Thermal correction to Energy 0.231490 Eh
Thermal correction to Enthalpy 0.232435 Eh
Thermal correction to Gibbs Free Energy 0.165295 Eh
Sum of electronic and zero-point Energies -913.513328 Eh
Sum of electronic and thermal Energies -913.495253 Eh
Sum of electronic and thermal Enthalpies -913.494309 Eh
Sum of electronic and thermal Free Energies -913.561449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9787 2.6183 -0.0020 3.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7095 -88.3959 -96.9088 -3.8735 -0.0082 0.0091

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