GENERAL INFO

Title: 000280583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O5
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: -841.896909205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9020 -2.9022 -2.2560 4.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5060 -95.6506 -105.1701 -19.2522 -6.0307 1.1624

JOB |

Energies

Energy Value Units
SCF Done: -841.896892807 Eh
Zero-point correction 0.262426 Eh
Thermal correction to Energy 0.280255 Eh
Thermal correction to Enthalpy 0.281200 Eh
Thermal correction to Gibbs Free Energy 0.213519 Eh
Sum of electronic and zero-point Energies -841.634467 Eh
Sum of electronic and thermal Energies -841.616637 Eh
Sum of electronic and thermal Enthalpies -841.615693 Eh
Sum of electronic and thermal Free Energies -841.683374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6302 3.0163 1.0543 4.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9374 -87.6644 -104.6871 17.6476 -0.6171 -0.7242

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