GENERAL INFO

Title: 000249549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O7
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: -955.395555186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0935 3.2124 0.5926 3.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5499 -102.4139 -102.1234 9.1064 9.3252 -3.6896

JOB |

Energies

Energy Value Units
SCF Done: -955.395480685 Eh
Zero-point correction 0.283000 Eh
Thermal correction to Energy 0.303915 Eh
Thermal correction to Enthalpy 0.304859 Eh
Thermal correction to Gibbs Free Energy 0.231011 Eh
Sum of electronic and zero-point Energies -955.112480 Eh
Sum of electronic and thermal Energies -955.091566 Eh
Sum of electronic and thermal Enthalpies -955.090622 Eh
Sum of electronic and thermal Free Energies -955.164469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2624 -3.3322 0.8312 3.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5693 -106.2733 -101.9834 9.9485 -8.4341 6.0959

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