GENERAL INFO

Title: 000245393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O6
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: -957.538062654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7481 -0.1276 0.0560 3.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2690 -104.6414 -114.3130 -0.2151 -0.2386 -9.4467

JOB |

Energies

Energy Value Units
SCF Done: -957.538080300 Eh
Zero-point correction 0.318032 Eh
Thermal correction to Energy 0.338134 Eh
Thermal correction to Enthalpy 0.339078 Eh
Thermal correction to Gibbs Free Energy 0.266883 Eh
Sum of electronic and zero-point Energies -957.220049 Eh
Sum of electronic and thermal Energies -957.199946 Eh
Sum of electronic and thermal Enthalpies -957.199002 Eh
Sum of electronic and thermal Free Energies -957.271198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1628 -3.7467 -0.0046 3.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2033 -98.9040 -116.7412 0.2157 -7.7360 0.2940

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