GENERAL INFO

Title: 000272780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.466926495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3205 -0.1650 2.0308 2.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9711 -100.2670 -105.5656 0.0570 2.2309 -1.1882

JOB |

Energies

Energy Value Units
SCF Done: -808.466978099 Eh
Zero-point correction 0.332384 Eh
Thermal correction to Energy 0.351499 Eh
Thermal correction to Enthalpy 0.352443 Eh
Thermal correction to Gibbs Free Energy 0.284641 Eh
Sum of electronic and zero-point Energies -808.134594 Eh
Sum of electronic and thermal Energies -808.115479 Eh
Sum of electronic and thermal Enthalpies -808.114535 Eh
Sum of electronic and thermal Free Energies -808.182337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3417 0.2917 -2.0033 2.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5598 -100.0366 -105.7765 2.2010 2.4218 2.1692

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