GENERAL INFO

Title: 000249555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153236
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: -918.304585741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.8254 0.0068 0.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5444 -83.9837 -106.6738 0.1622 -6.7131 0.2075

JOB |

Energies

Energy Value Units
SCF Done: -918.304588523 Eh
Zero-point correction 0.285775 Eh
Thermal correction to Energy 0.307086 Eh
Thermal correction to Enthalpy 0.308030 Eh
Thermal correction to Gibbs Free Energy 0.230402 Eh
Sum of electronic and zero-point Energies -918.018814 Eh
Sum of electronic and thermal Energies -917.997502 Eh
Sum of electronic and thermal Enthalpies -917.996558 Eh
Sum of electronic and thermal Free Energies -918.074187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.8254 0.0133 0.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4399 -84.1673 -106.7802 0.0565 6.9948 -0.0216

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