GENERAL INFO

Title: 000249270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.218433672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9158 0.9301 0.1593 1.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1956 -86.7386 -105.2153 -1.0138 -5.5766 -6.4033

JOB |

Energies

Energy Value Units
SCF Done: -769.218460970 Eh
Zero-point correction 0.304980 Eh
Thermal correction to Energy 0.322639 Eh
Thermal correction to Enthalpy 0.323583 Eh
Thermal correction to Gibbs Free Energy 0.258214 Eh
Sum of electronic and zero-point Energies -768.913481 Eh
Sum of electronic and thermal Energies -768.895822 Eh
Sum of electronic and thermal Enthalpies -768.894877 Eh
Sum of electronic and thermal Free Energies -768.960247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2362 1.2867 -0.1308 1.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7293 -85.6511 -106.1120 0.9092 -6.9940 2.4415

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