GENERAL INFO

Title: 000245440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O7
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: -917.309410697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 2.4195 -0.0335 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9111 -95.5408 -97.8217 -0.1136 -5.3959 -0.0846

JOB |

Energies

Energy Value Units
SCF Done: -917.309380654 Eh
Zero-point correction 0.281367 Eh
Thermal correction to Energy 0.301495 Eh
Thermal correction to Enthalpy 0.302439 Eh
Thermal correction to Gibbs Free Energy 0.229192 Eh
Sum of electronic and zero-point Energies -917.028014 Eh
Sum of electronic and thermal Energies -917.007886 Eh
Sum of electronic and thermal Enthalpies -917.006942 Eh
Sum of electronic and thermal Free Energies -917.080188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4185 -0.0104 -0.0017 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9993 -103.1469 -92.5896 0.0611 -0.0190 -1.1254

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