GENERAL INFO

Title: 000097705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 3
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: -615.527926430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2427 2.2603 -3.1046 4.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6658 -82.5811 -79.3699 -2.9715 -4.3204 4.8631

JOB |

Energies

Energy Value Units
SCF Done: -615.527937985 Eh
Zero-point correction 0.239454 Eh
Thermal correction to Energy 0.255575 Eh
Thermal correction to Enthalpy 0.256519 Eh
Thermal correction to Gibbs Free Energy 0.192396 Eh
Sum of electronic and zero-point Energies -615.288484 Eh
Sum of electronic and thermal Energies -615.272363 Eh
Sum of electronic and thermal Enthalpies -615.271419 Eh
Sum of electronic and thermal Free Energies -615.335542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5060 -2.3872 2.7925 4.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0884 -83.6395 -78.3407 1.6251 5.3240 4.4450

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