GENERAL INFO

Title: 000263195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.359853096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.8207 0.0004 0.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3477 -87.9132 -98.0442 0.0014 7.9049 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -770.359920955 Eh
Zero-point correction 0.331391 Eh
Thermal correction to Energy 0.347443 Eh
Thermal correction to Enthalpy 0.348388 Eh
Thermal correction to Gibbs Free Energy 0.286249 Eh
Sum of electronic and zero-point Energies -770.028530 Eh
Sum of electronic and thermal Energies -770.012477 Eh
Sum of electronic and thermal Enthalpies -770.011533 Eh
Sum of electronic and thermal Free Energies -770.073672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.8207 0.0000 0.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4647 -87.9356 -100.9264 0.0035 7.7982 -0.0031

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