GENERAL INFO

Title: 000240393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O6
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: -801.765166348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 -0.0134 -3.9496 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3708 -78.2525 -96.2943 -3.7469 2.4053 -2.2126

JOB |

Energies

Energy Value Units
SCF Done: -801.765167835 Eh
Zero-point correction 0.224494 Eh
Thermal correction to Energy 0.241764 Eh
Thermal correction to Enthalpy 0.242708 Eh
Thermal correction to Gibbs Free Energy 0.175548 Eh
Sum of electronic and zero-point Energies -801.540674 Eh
Sum of electronic and thermal Energies -801.523404 Eh
Sum of electronic and thermal Enthalpies -801.522460 Eh
Sum of electronic and thermal Free Energies -801.589620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 -0.7576 -3.8758 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8138 -79.7284 -96.3019 -3.9355 -1.9312 -1.6070

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