GENERAL INFO

Title: 000227046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O7
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: -916.105141542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 3.3819 -0.6968 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1882 -101.3541 -96.3974 2.3088 -4.1809 9.5991

JOB |

Energies

Energy Value Units
SCF Done: -916.105238545 Eh
Zero-point correction 0.259259 Eh
Thermal correction to Energy 0.277659 Eh
Thermal correction to Enthalpy 0.278603 Eh
Thermal correction to Gibbs Free Energy 0.210725 Eh
Sum of electronic and zero-point Energies -915.845979 Eh
Sum of electronic and thermal Energies -915.827580 Eh
Sum of electronic and thermal Enthalpies -915.826635 Eh
Sum of electronic and thermal Free Energies -915.894514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -0.0954 -3.4486 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9775 -93.5014 -104.9448 -3.4522 -3.0537 -7.9938

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