GENERAL INFO

Title: 000241087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148159
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: -808.442968203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2009 -3.1685 0.3497 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9979 -104.2410 -101.1829 -6.3488 3.9663 -3.0206

JOB |

Energies

Energy Value Units
SCF Done: -808.442944370 Eh
Zero-point correction 0.328211 Eh
Thermal correction to Energy 0.349093 Eh
Thermal correction to Enthalpy 0.350038 Eh
Thermal correction to Gibbs Free Energy 0.273644 Eh
Sum of electronic and zero-point Energies -808.114734 Eh
Sum of electronic and thermal Energies -808.093851 Eh
Sum of electronic and thermal Enthalpies -808.092907 Eh
Sum of electronic and thermal Free Energies -808.169300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 -3.7150 0.2333 3.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9590 -108.6057 -102.1312 4.0805 3.9280 2.3942

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