GENERAL INFO

Title: 000247401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O6
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: -918.308157503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8871 0.6100 -0.5323 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7947 -102.5320 -108.4539 1.9493 -3.3397 3.6461

JOB |

Energies

Energy Value Units
SCF Done: -918.308132231 Eh
Zero-point correction 0.290191 Eh
Thermal correction to Energy 0.310073 Eh
Thermal correction to Enthalpy 0.311017 Eh
Thermal correction to Gibbs Free Energy 0.239423 Eh
Sum of electronic and zero-point Energies -918.017941 Eh
Sum of electronic and thermal Energies -917.998060 Eh
Sum of electronic and thermal Enthalpies -917.997116 Eh
Sum of electronic and thermal Free Energies -918.068709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9210 -0.5805 0.3476 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8048 -106.1118 -105.1175 -1.9084 2.5381 4.7924

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