GENERAL INFO

Title: 000121475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 5
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: -764.646527906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3737 1.8053 -3.7073 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4414 -84.5662 -94.0542 -4.1218 0.2912 6.5439

JOB |

Energies

Energy Value Units
SCF Done: -764.646462378 Eh
Zero-point correction 0.231168 Eh
Thermal correction to Energy 0.245202 Eh
Thermal correction to Enthalpy 0.246146 Eh
Thermal correction to Gibbs Free Energy 0.191683 Eh
Sum of electronic and zero-point Energies -764.415294 Eh
Sum of electronic and thermal Energies -764.401261 Eh
Sum of electronic and thermal Enthalpies -764.400317 Eh
Sum of electronic and thermal Free Energies -764.454779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6881 1.3598 3.7667 4.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0143 -82.9458 -95.1041 4.5154 1.9296 -5.0712

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