GENERAL INFO

Title: 000221246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O7
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: -993.413698429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 1.2075 -1.0753 1.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1602 -107.1016 -126.5919 0.7040 -1.7413 -3.6106

JOB |

Energies

Energy Value Units
SCF Done: -993.413608208 Eh
Zero-point correction 0.292573 Eh
Thermal correction to Energy 0.313559 Eh
Thermal correction to Enthalpy 0.314503 Eh
Thermal correction to Gibbs Free Energy 0.241051 Eh
Sum of electronic and zero-point Energies -993.121035 Eh
Sum of electronic and thermal Energies -993.100049 Eh
Sum of electronic and thermal Enthalpies -993.099105 Eh
Sum of electronic and thermal Free Energies -993.172557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 -1.4607 -0.1024 1.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4455 -109.6342 -122.6744 3.3335 3.2964 -7.7207

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